CID 2736221

110284-79-2

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
COC1=CC(=NC(=N1)SC2=CC=CC=C2C(=O)O)OC
InChI
InChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
DFQPVZIMUBRHGM-UHFFFAOYSA-N
Compound name
2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

292.0518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 163.9
[M+Na]+ 315.04102 177.3
[M+NH4]+ 310.08562 170.2
[M+K]+ 331.01496 170.0
[M-H]- 291.04452 165.7
[M+Na-2H]- 313.02647 170.6
[M]+ 292.05125 166.7
[M]- 292.05235 166.7
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