PubChemLite - 539811-15-9 (C26H25ClN4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=C(C(=CC=C4)Cl)C

InChI

InChI=1S/C26H25ClN4OS2/c1-17-10-12-21(13-11-17)33-15-24-29-30-26(31(24)20-7-4-6-18(2)14-20)34-16-25(32)28-23-9-5-8-22(27)19(23)3/h4-14H,15-16H2,1-3H3,(H,28,32)

InChIKey

ZFXNOIYDIAAQEZ-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]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]+	509.12312	217.8
[M+Na]+	531.10506	227.6
[M-H]-	507.10856	227.1
[M+NH4]+	526.14966	224.3
[M+K]+	547.07900	217.1
[M+H-H2O]+	491.11310	208.3
[M+HCOO]-	553.11404	223.6
[M+CH3COO]-	567.12969	225.4
[M+Na-2H]-	529.09051	213.4
[M]+	508.11529	225.1
[M]-	508.11639	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12312

217.8

[M+Na]+

531.10506

227.6

[M-H]-

507.10856

227.1

[M+NH4]+

526.14966

224.3

[M+K]+

547.07900

217.1

[M+H-H2O]+

491.11310

208.3

[M+HCOO]-

553.11404

223.6

[M+CH3COO]-

567.12969

225.4

[M+Na-2H]-

529.09051

213.4

[M]+

508.11529

225.1

[M]-

508.11639

225.1

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

539811-15-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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