CID 211419

4-(p-nitrobenzenesulfonamido)succinanilic acid

Structural Information

Molecular Formula
C16H15N3O7S
SMILES
C1=CC(=CC=C1NC(=O)CCC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O7S/c20-15(9-10-16(21)22)17-11-1-3-12(4-2-11)18-27(25,26)14-7-5-13(6-8-14)19(23)24/h1-8,18H,9-10H2,(H,17,20)(H,21,22)
InChIKey
YCQITKSJXRHLTF-UHFFFAOYSA-N
Compound name
4-[4-[(4-nitrophenyl)sulfonylamino]anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.06308 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07036 182.1
[M+Na]+ 416.05230 184.5
[M-H]- 392.05580 186.7
[M+NH4]+ 411.09690 190.1
[M+K]+ 432.02624 176.8
[M+H-H2O]+ 376.06034 177.7
[M+HCOO]- 438.06128 199.7
[M+CH3COO]- 452.07693 211.1
[M+Na-2H]- 414.03775 188.0
[M]+ 393.06253 181.5
[M]- 393.06363 181.5
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.