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

11
Patents

336.0416 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04888 169.0
[M+Na]+ 359.03082 172.7
[M-H]- 335.03432 174.0
[M+NH4]+ 354.07542 179.8
[M+K]+ 375.00476 165.2
[M+H-H2O]+ 319.03886 165.6
[M+HCOO]- 381.03980 186.2
[M+CH3COO]- 395.05545 198.0
[M+Na-2H]- 357.01627 175.1
[M]+ 336.04105 167.8
[M]- 336.04215 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