PubChemLite - Nsc640337 (C23H23N5O4S)

Structural Information

Molecular Formula

SMILES

CCC(=O)N/N=C(\C=C\C1=CC(=CC=C1)O)/C2=C(N=C(S2)NC3=C(C=C(C=C3)C)[N+](=O)[O-])C

InChI

InChI=1S/C23H23N5O4S/c1-4-21(30)27-26-19(11-9-16-6-5-7-17(29)13-16)22-15(3)24-23(33-22)25-18-10-8-14(2)12-20(18)28(31)32/h5-13,29H,4H2,1-3H3,(H,24,25)(H,27,30)/b11-9+,26-19+

InChIKey

AYQGDCRHPBIPGC-KCLFYHGJSA-N

Compound name

N-[(E)-[(E)-3-(3-hydroxyphenyl)-1-[4-methyl-2-(4-methyl-2-nitroanilino)-1,3-thiazol-5-yl]prop-2-enylidene]amino]propanamide

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]+	466.15434	209.5
[M+Na]+	488.13628	212.2
[M-H]-	464.13978	217.9
[M+NH4]+	483.18088	216.3
[M+K]+	504.11022	202.1
[M+H-H2O]+	448.14432	203.5
[M+HCOO]-	510.14526	228.8
[M+CH3COO]-	524.16091	234.0
[M+Na-2H]-	486.12173	209.9
[M]+	465.14651	209.4
[M]-	465.14761	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.15434

209.5

[M+Na]+

488.13628

212.2

[M-H]-

464.13978

217.9

[M+NH4]+

483.18088

216.3

[M+K]+

504.11022

202.1

[M+H-H2O]+

448.14432

203.5

[M+HCOO]-

510.14526

228.8

[M+CH3COO]-

524.16091

234.0

[M+Na-2H]-

486.12173

209.9

[M]+

465.14651

209.4

[M]-

465.14761

209.4

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

Nsc640337

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe