CID 2736221

2-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid

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 162.6
[M+Na]+ 315.04102 171.6
[M-H]- 291.04452 166.0
[M+NH4]+ 310.08562 175.2
[M+K]+ 331.01496 167.8
[M+H-H2O]+ 275.04906 154.2
[M+HCOO]- 337.05000 178.1
[M+CH3COO]- 351.06565 197.4
[M+Na-2H]- 313.02647 164.8
[M]+ 292.05125 168.1
[M]- 292.05235 168.1
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

patents stripe