CID 60582

112997-61-2

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)N
InChI
InChI=1S/C10H12N2O5S/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)(H2,11,16,17)
InChIKey
RXXXPZYBZLDQKP-UHFFFAOYSA-N
Compound name
4-oxo-4-(4-sulfamoylanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

324
Patents

272.0467 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05398 156.7
[M+Na]+ 295.03592 162.4
[M-H]- 271.03942 158.3
[M+NH4]+ 290.08052 171.2
[M+K]+ 311.00986 159.4
[M+H-H2O]+ 255.04396 150.0
[M+HCOO]- 317.04490 173.4
[M+CH3COO]- 331.06055 195.0
[M+Na-2H]- 293.02137 158.9
[M]+ 272.04615 157.3
[M]- 272.04725 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe