CID 213290

26032-74-6

Structural Information

Molecular Formula
C13H12N2O2S2
SMILES
CC1=CC=C(C=C1)SC2=CN=C(N=C2C(=O)O)SC
InChI
InChI=1S/C13H12N2O2S2/c1-8-3-5-9(6-4-8)19-10-7-14-13(18-2)15-11(10)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
UXKCTBGMDWINLL-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.03403 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04131 161.9
[M+Na]+ 315.02325 175.5
[M+NH4]+ 310.06785 169.7
[M+K]+ 330.99719 165.4
[M-H]- 291.02675 165.0
[M+Na-2H]- 313.00870 168.6
[M]+ 292.03348 165.7
[M]- 292.03458 165.7
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

No patent data available for this compound.