CID 369351

Nsc641106

Structural Information

Molecular Formula
C24H21N3O4S
SMILES
CC1=C(C=CC(=C1)N(CCC#N)S(=O)(=O)C2=CC=CC=C2)C=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H21N3O4S/c1-18-16-22(27(15-5-14-25)32(30,31)23-6-3-2-4-7-23)13-10-20(18)17-26-21-11-8-19(9-12-21)24(28)29/h2-4,6-13,16-17H,5,15H2,1H3,(H,28,29)
InChIKey
AAFNJGNFRKFZGE-UHFFFAOYSA-N
Compound name
4-[[4-[benzenesulfonyl(2-cyanoethyl)amino]-2-methylphenyl]methylideneamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.12527 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.13255 221.6
[M+Na]+ 470.11449 229.0
[M-H]- 446.11799 229.8
[M+NH4]+ 465.15909 228.8
[M+K]+ 486.08843 222.6
[M+H-H2O]+ 430.12253 204.9
[M+HCOO]- 492.12347 235.8
[M+CH3COO]- 506.13912 241.7
[M+Na-2H]- 468.09994 221.0
[M]+ 447.12472 219.6
[M]- 447.12582 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.