CID 7063997

872319-69-2

Structural Information

Molecular Formula
C9H11N3O6S
SMILES
C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])NCCC(=O)O
InChI
InChI=1S/C9H11N3O6S/c10-19(17,18)6-1-2-7(8(5-6)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)(H2,10,17,18)
InChIKey
OTQNKYDXGJZBNB-UHFFFAOYSA-N
Compound name
3-(2-nitro-4-sulfamoylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.03687 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04415 154.7
[M+Na]+ 312.02609 159.6
[M-H]- 288.02959 156.4
[M+NH4]+ 307.07069 167.5
[M+K]+ 328.00003 152.4
[M+H-H2O]+ 272.03413 152.2
[M+HCOO]- 334.03507 173.2
[M+CH3COO]- 348.05072 191.9
[M+Na-2H]- 310.01154 160.4
[M]+ 289.03632 153.2
[M]- 289.03742 153.2
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.