CID 372594

Nsc647955

Structural Information

Molecular Formula
C23H19N3O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N(CCC#N)C2=CC=C(C=C2)C=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C23H19N3O4S/c24-15-4-16-26(31(29,30)22-5-2-1-3-6-22)21-13-7-18(8-14-21)17-25-20-11-9-19(10-12-20)23(27)28/h1-3,5-14,17H,4,16H2,(H,27,28)
InChIKey
VERQGKLAGGRWOM-UHFFFAOYSA-N
Compound name
4-[[4-[benzenesulfonyl(2-cyanoethyl)amino]phenyl]methylideneamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.10962 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11690 217.8
[M+Na]+ 456.09884 224.9
[M-H]- 432.10234 225.8
[M+NH4]+ 451.14344 225.2
[M+K]+ 472.07278 218.5
[M+H-H2O]+ 416.10688 201.1
[M+HCOO]- 478.10782 232.3
[M+CH3COO]- 492.12347 238.0
[M+Na-2H]- 454.08429 218.2
[M]+ 433.10907 215.1
[M]- 433.11017 215.1
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.