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 160.2
[M+Na]+ 315.02325 169.6
[M-H]- 291.02675 163.2
[M+NH4]+ 310.06785 173.3
[M+K]+ 330.99719 163.0
[M+H-H2O]+ 275.03129 152.7
[M+HCOO]- 337.03223 169.8
[M+CH3COO]- 351.04788 197.6
[M+Na-2H]- 313.00870 160.4
[M]+ 292.03348 163.6
[M]- 292.03458 163.6
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.