CID 55429

85877-90-3

Structural Information

Molecular Formula
C13H15N3O7S
SMILES
CNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)O
InChI
InChI=1S/C13H15N3O7S/c1-14-12(20)13(21)16-24(22,23)9-4-2-8(3-5-9)15-10(17)6-7-11(18)19/h2-5H,6-7H2,1H3,(H,14,20)(H,15,17)(H,16,21)(H,18,19)
InChIKey
JWFCTAQFMSHAPI-UHFFFAOYSA-N
Compound name
4-[4-[[2-(methylamino)-2-oxoacetyl]sulfamoyl]anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.06308 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07036 176.1
[M+Na]+ 380.05230 179.0
[M-H]- 356.05580 177.6
[M+NH4]+ 375.09690 186.5
[M+K]+ 396.02624 177.4
[M+H-H2O]+ 340.06034 168.3
[M+HCOO]- 402.06128 192.1
[M+CH3COO]- 416.07693 213.0
[M+Na-2H]- 378.03775 177.3
[M]+ 357.06253 177.8
[M]- 357.06363 177.8
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.