CID 362704

Nsc626943

Structural Information

Molecular Formula
C15H13N3O7S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C15H13N3O7S/c19-14(20)9-16-26(24,25)13-6-4-11(5-7-13)17-15(21)10-2-1-3-12(8-10)18(22)23/h1-8,16H,9H2,(H,17,21)(H,19,20)
InChIKey
YJJUZWQDDTWIBL-UHFFFAOYSA-N
Compound name
2-[[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

379.04742 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05470 177.7
[M+Na]+ 402.03664 180.5
[M-H]- 378.04014 182.5
[M+NH4]+ 397.08124 186.2
[M+K]+ 418.01058 173.0
[M+H-H2O]+ 362.04468 173.4
[M+HCOO]- 424.04562 195.6
[M+CH3COO]- 438.06127 208.1
[M+Na-2H]- 400.02209 184.0
[M]+ 379.04687 176.7
[M]- 379.04797 176.7
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

patents stripe