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

27
Patents

292.0518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.059076 162.6
[M+Na]+ 315.041018 171.6
[M-H]- 291.044524 166.0
[M+NH4]+ 310.085623 175.2
[M+K]+ 331.014958 167.8
[M+H-H2O]+ 275.049060 154.2
[M+HCOO]- 337.050001 178.1
[M+CH3COO]- 351.065651 197.4
[M+Na-2H]- 313.026466 164.8
[M]+ 292.05125142 168.1
[M]- 292.05234858 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