CID 213229

25818-48-8

Structural Information

Molecular Formula
C13H12N2O3S2
SMILES
COC1=CC=C(C=C1)SC2=CN=C(N=C2C(=O)O)SC
InChI
InChI=1S/C13H12N2O3S2/c1-18-8-3-5-9(6-4-8)20-10-7-14-13(19-2)15-11(10)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
ZGTVERZVINWYAT-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.02893 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03621 163.7
[M+Na]+ 331.01815 172.8
[M-H]- 307.02165 166.7
[M+NH4]+ 326.06275 176.0
[M+K]+ 346.99209 166.8
[M+H-H2O]+ 291.02619 156.0
[M+HCOO]- 353.02713 173.5
[M+CH3COO]- 367.04278 199.7
[M+Na-2H]- 329.00360 164.2
[M]+ 308.02838 168.5
[M]- 308.02948 168.5
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.