PubChemLite - 332947-88-3 (C29H23ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C4=CC=CC=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H23ClN4OS/c1-20-11-17-24(18-12-20)34-28(22-13-15-23(30)16-14-22)32-33-29(34)36-19-27(35)31-26-10-6-5-9-25(26)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,31,35)

InChIKey

RFINDPGZKAVAJI-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)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]+	511.13538	222.6
[M+Na]+	533.11732	231.1
[M-H]-	509.12082	234.5
[M+NH4]+	528.16192	227.2
[M+K]+	549.09126	220.7
[M+H-H2O]+	493.12536	210.1
[M+HCOO]-	555.12630	233.3
[M+CH3COO]-	569.14195	229.8
[M+Na-2H]-	531.10277	220.5
[M]+	510.12755	226.9
[M]-	510.12865	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13538

222.6

[M+Na]+

533.11732

231.1

[M-H]-

509.12082

234.5

[M+NH4]+

528.16192

227.2

[M+K]+

549.09126

220.7

[M+H-H2O]+

493.12536

210.1

[M+HCOO]-

555.12630

233.3

[M+CH3COO]-

569.14195

229.8

[M+Na-2H]-

531.10277

220.5

[M]+

510.12755

226.9

[M]-

510.12865

226.9

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

332947-88-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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