CID 1105728

85828-79-1

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O)C
InChI
InChI=1S/C16H18N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)
InChIKey
IBPVENLZDNUDHD-UHFFFAOYSA-N
Compound name
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

378.0998 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.107076 185.1
[M+Na]+ 401.089018 191.1
[M-H]- 377.092524 188.1
[M+NH4]+ 396.133623 193.0
[M+K]+ 417.062958 186.7
[M+H-H2O]+ 361.097060 176.0
[M+HCOO]- 423.098001 199.5
[M+CH3COO]- 437.113651 217.6
[M+Na-2H]- 399.074466 187.7
[M]+ 378.09925142 188.1
[M]- 378.10034858 188.1
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.