CID 55428

Butanoic acid, 4-((4-((((methylamino)oxacetyl)amino)sulfonyl)phenyl)amino)-4-oxo-, methyl ester

Structural Information

Molecular Formula
C14H17N3O7S
SMILES
CNN(C(=O)C=O)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CCC(=O)OC
InChI
InChI=1S/C14H17N3O7S/c1-15-17(13(20)9-18)25(22,23)11-5-3-10(4-6-11)16-12(19)7-8-14(21)24-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,19)
InChIKey
UDDQDBBRSCYMAS-UHFFFAOYSA-N
Compound name
methyl 4-[4-[methylamino(oxaldehydoyl)sulfamoyl]anilino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.07874 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08602 180.3
[M+Na]+ 394.06796 183.6
[M-H]- 370.07146 184.5
[M+NH4]+ 389.11256 191.5
[M+K]+ 410.04190 183.4
[M+H-H2O]+ 354.07600 171.9
[M+HCOO]- 416.07694 199.0
[M+CH3COO]- 430.09259 220.8
[M+Na-2H]- 392.05341 181.9
[M]+ 371.07819 186.2
[M]- 371.07929 186.2
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

No patent data available for this compound.