CID 213228

Brn 0892637

Structural Information

Molecular Formula
C12H9ClN2O2S2
SMILES
CSC1=NC=C(C(=N1)C(=O)O)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClN2O2S2/c1-18-12-14-6-9(10(15-12)11(16)17)19-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,16,17)
InChIKey
MHBYRHOFLOYWNI-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9794 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.98668 159.7
[M+Na]+ 334.96862 169.9
[M-H]- 310.97212 163.0
[M+NH4]+ 330.01322 172.9
[M+K]+ 350.94256 162.5
[M+H-H2O]+ 294.97666 153.3
[M+HCOO]- 356.97760 165.1
[M+CH3COO]- 370.99325 170.5
[M+Na-2H]- 332.95407 160.2
[M]+ 311.97885 164.6
[M]- 311.97995 164.6
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.