CID 494566

Nsc627213

Structural Information

Molecular Formula
C21H17FN2O5S
SMILES
C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H17FN2O5S/c22-16-8-6-15(7-9-16)20(25)23-17-10-12-18(13-11-17)30(28,29)24-19(21(26)27)14-4-2-1-3-5-14/h1-13,19,24H,(H,23,25)(H,26,27)
InChIKey
IOEALHKIPHQKEL-UHFFFAOYSA-N
Compound name
2-[[4-[(4-fluorobenzoyl)amino]phenyl]sulfonylamino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.08423 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09151 195.4
[M+Na]+ 451.07345 199.3
[M-H]- 427.07695 201.8
[M+NH4]+ 446.11805 202.8
[M+K]+ 467.04739 194.4
[M+H-H2O]+ 411.08149 185.1
[M+HCOO]- 473.08243 210.0
[M+CH3COO]- 487.09808 225.4
[M+Na-2H]- 449.05890 197.2
[M]+ 428.08368 194.7
[M]- 428.08478 194.7
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.