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 166.8
[M+Na]+ 337.04647 171.4
[M-H]- 313.04997 168.6
[M+NH4]+ 332.09107 179.6
[M+K]+ 353.02041 169.1
[M+H-H2O]+ 297.05451 159.8
[M+HCOO]- 359.05545 182.9
[M+CH3COO]- 373.07110 203.2
[M+Na-2H]- 335.03192 168.5
[M]+ 314.05670 169.2
[M]- 314.05780 169.2
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

patents stripe