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 157.7
[M+Na]+ 311.03082 162.5
[M-H]- 287.03432 159.7
[M+NH4]+ 306.07542 171.2
[M+K]+ 327.00476 155.5
[M+H-H2O]+ 271.03886 155.4
[M+HCOO]- 333.03980 175.7
[M+CH3COO]- 347.05545 188.5
[M+Na-2H]- 309.01627 163.8
[M]+ 288.04105 158.0
[M]- 288.04215 158.0
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