CID 138523612

2305882-63-5

Structural Information

Molecular Formula
C10H12N2O6S
SMILES
C1=CC(=CC=C1NC(=O)CCCS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O6S/c13-10(2-1-7-19(16,17)18)11-8-3-5-9(6-4-8)12(14)15/h3-6H,1-2,7H2,(H,11,13)(H,16,17,18)
InChIKey
JZKSAIJPFFLKFU-UHFFFAOYSA-N
Compound name
4-(4-nitroanilino)-4-oxobutane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

288.0416 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04888 156.7
[M+Na]+ 311.03082 165.1
[M+NH4]+ 306.07542 161.3
[M+K]+ 327.00476 163.4
[M-H]- 287.03432 156.5
[M+Na-2H]- 309.01627 159.8
[M]+ 288.04105 157.7
[M]- 288.04215 157.7
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