PubChemLite - 618414-65-6 (C25H22N6OS2)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=CC=CC=N5

InChI

InChI=1S/C25H22N6OS2/c1-3-31-23(20-6-4-5-13-26-20)29-30-25(31)33-15-22(32)27-18-10-8-17(9-11-18)24-28-19-12-7-16(2)14-21(19)34-24/h4-14H,3,15H2,1-2H3,(H,27,32)

InChIKey

PFLJWPJKKMCTRX-UHFFFAOYSA-N

Compound name

2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]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]+	487.13692	211.0
[M+Na]+	509.11886	222.9
[M-H]-	485.12236	220.3
[M+NH4]+	504.16346	217.8
[M+K]+	525.09280	213.5
[M+H-H2O]+	469.12690	202.4
[M+HCOO]-	531.12784	221.8
[M+CH3COO]-	545.14349	219.5
[M+Na-2H]-	507.10431	209.0
[M]+	486.12909	218.1
[M]-	486.13019	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.13692

211.0

[M+Na]+

509.11886

222.9

[M-H]-

485.12236

220.3

[M+NH4]+

504.16346

217.8

[M+K]+

525.09280

213.5

[M+H-H2O]+

469.12690

202.4

[M+HCOO]-

531.12784

221.8

[M+CH3COO]-

545.14349

219.5

[M+Na-2H]-

507.10431

209.0

[M]+

486.12909

218.1

[M]-

486.13019

218.1

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

618414-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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