PubChemLite - Nsc631520 (C27H20N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)N2C(=O)/C(=N\NC(=O)C3=CC=CC=C3O)/C(C(=O)C2=O)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C27H20N4O5S/c1-14-8-7-9-15(2)22(14)31-26(35)21(29-30-24(34)16-10-3-5-12-18(16)32)20(23(33)27(31)36)25-28-17-11-4-6-13-19(17)37-25/h3-13,20,32H,1-2H3,(H,30,34)/b29-21-

InChIKey

RMXTVFZMTXEHGA-ANYBSYGZSA-N

Compound name

N-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-hydroxybenzamide

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]+	513.12268	222.8
[M+Na]+	535.10462	231.2
[M-H]-	511.10812	234.8
[M+NH4]+	530.14922	228.6
[M+K]+	551.07856	224.4
[M+H-H2O]+	495.11266	212.1
[M+HCOO]-	557.11360	237.7
[M+CH3COO]-	571.12925	230.5
[M+Na-2H]-	533.09007	220.3
[M]+	512.11485	226.2
[M]-	512.11595	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.12268

222.8

[M+Na]+

535.10462

231.2

[M-H]-

511.10812

234.8

[M+NH4]+

530.14922

228.6

[M+K]+

551.07856

224.4

[M+H-H2O]+

495.11266

212.1

[M+HCOO]-

557.11360

237.7

[M+CH3COO]-

571.12925

230.5

[M+Na-2H]-

533.09007

220.3

[M]+

512.11485

226.2

[M]-

512.11595

226.2

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

Nsc631520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe