CID 500046

2-((4-nitrophenyl)sulfonamido)-2-phenylacetic acid

Structural Information

Molecular Formula
C14H12N2O6S
SMILES
C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O6S/c17-14(18)13(10-4-2-1-3-5-10)15-23(21,22)12-8-6-11(7-9-12)16(19)20/h1-9,13,15H,(H,17,18)
InChIKey
VMUUBYKWPNNGRO-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

336.0416 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.048876 169.0
[M+Na]+ 359.030818 172.7
[M-H]- 335.034324 174.0
[M+NH4]+ 354.075423 179.8
[M+K]+ 375.004758 165.2
[M+H-H2O]+ 319.038860 165.6
[M+HCOO]- 381.039801 186.2
[M+CH3COO]- 395.055451 198.0
[M+Na-2H]- 357.016266 175.1
[M]+ 336.04105142 167.8
[M]- 336.04214858 167.8
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

patents stripe