PubChemLite - 2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (C25H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C25H21ClN4O4S/c1-32-20-9-2-16(3-10-20)24-28-29-25(30(24)19-7-4-17(26)5-8-19)35-15-23(31)27-18-6-11-21-22(14-18)34-13-12-33-21/h2-11,14H,12-13,15H2,1H3,(H,27,31)

InChIKey

MOYWMGNZAXLQJU-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	509.10448	218.1
[M+Na]+	531.08642	226.1
[M-H]-	507.08992	229.2
[M+NH4]+	526.13102	221.3
[M+K]+	547.06036	221.4
[M+H-H2O]+	491.09446	207.3
[M+HCOO]-	553.09540	225.0
[M+CH3COO]-	567.11105	225.5
[M+Na-2H]-	529.07187	217.7
[M]+	508.09665	225.0
[M]-	508.09775	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.10448

218.1

[M+Na]+

531.08642

226.1

[M-H]-

507.08992

229.2

[M+NH4]+

526.13102

221.3

[M+K]+

547.06036

221.4

[M+H-H2O]+

491.09446

207.3

[M+HCOO]-

553.09540

225.0

[M+CH3COO]-

567.11105

225.5

[M+Na-2H]-

529.07187

217.7

[M]+

508.09665

225.0

[M]-

508.09775

225.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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