CID 295775

2-(methylsulfanyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O2S
SMILES
CSC1=NC=CC(=N1)C(=O)O
InChI
InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey
IAGNLKODEFUQDV-UHFFFAOYSA-N
Compound name
2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

170.015 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02228 131.2
[M+Na]+ 193.00422 140.6
[M-H]- 169.00772 131.6
[M+NH4]+ 188.04882 149.0
[M+K]+ 208.97816 138.0
[M+H-H2O]+ 153.01226 124.8
[M+HCOO]- 215.01320 147.1
[M+CH3COO]- 229.02885 174.0
[M+Na-2H]- 190.98967 135.3
[M]+ 170.01445 133.2
[M]- 170.01555 133.2
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