CID 199202

3833-55-4

Structural Information

Molecular Formula
C12H11N3O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=NC=C(C=N2)OCC(=O)O
InChI
InChI=1S/C12H11N3O5S/c16-11(17)8-20-9-6-13-12(14-7-9)15-21(18,19)10-4-2-1-3-5-10/h1-7H,8H2,(H,16,17)(H,13,14,15)
InChIKey
BTILBKWIQVVJGT-UHFFFAOYSA-N
Compound name
2-[2-(benzenesulfonamido)pyrimidin-5-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.04193 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04921 165.1
[M+Na]+ 332.03115 172.3
[M-H]- 308.03465 168.0
[M+NH4]+ 327.07575 175.8
[M+K]+ 348.00509 168.5
[M+H-H2O]+ 292.03919 156.5
[M+HCOO]- 354.04013 180.8
[M+CH3COO]- 368.05578 198.3
[M+Na-2H]- 330.01660 171.0
[M]+ 309.04138 168.0
[M]- 309.04248 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.