CID 19656

3811-16-3

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O
InChI
InChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKey
KFTWTNRNXVBUCC-UHFFFAOYSA-N
Compound name
4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05725 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 167.8
[M+Na]+ 337.04647 173.4
[M+NH4]+ 332.09107 170.8
[M+K]+ 353.02041 170.6
[M-H]- 313.04997 165.4
[M+Na-2H]- 335.03192 169.4
[M]+ 314.05670 167.6
[M]- 314.05780 167.6
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.