PubChemLite - Nsc654820 (C24H19ClN4O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H19ClN4O3S/c1-31-21-12-10-20(11-13-21)27-22(30)15-33-24-29-28-23(32-24)17-4-8-19(9-5-17)26-14-16-2-6-18(25)7-3-16/h2-14H,15H2,1H3,(H,27,30)

InChIKey

NAVXKXFXBWVMPF-UHFFFAOYSA-N

Compound name

2-[[5-[4-[(4-chlorophenyl)methylideneamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)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]+	479.09392	214.5
[M+Na]+	501.07586	222.7
[M-H]-	477.07936	227.1
[M+NH4]+	496.12046	221.1
[M+K]+	517.04980	216.3
[M+H-H2O]+	461.08390	203.5
[M+HCOO]-	523.08484	229.3
[M+CH3COO]-	537.10049	223.4
[M+Na-2H]-	499.06131	214.8
[M]+	478.08609	222.6
[M]-	478.08719	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.09392

214.5

[M+Na]+

501.07586

222.7

[M-H]-

477.07936

227.1

[M+NH4]+

496.12046

221.1

[M+K]+

517.04980

216.3

[M+H-H2O]+

461.08390

203.5

[M+HCOO]-

523.08484

229.3

[M+CH3COO]-

537.10049

223.4

[M+Na-2H]-

499.06131

214.8

[M]+

478.08609

222.6

[M]-

478.08719

222.6

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

Nsc654820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe