CID 13857587

4-chloro-2-(methylthio)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C6H5ClN2O2S
SMILES
CSC1=NC=C(C(=N1)Cl)C(=O)O
InChI
InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)
InChIKey
MYNMNRVNVCHWIT-UHFFFAOYSA-N
Compound name
4-chloro-2-methylsulfanylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

203.97603 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98331 139.0
[M+Na]+ 226.96525 152.2
[M+NH4]+ 222.00985 146.6
[M+K]+ 242.93919 144.8
[M-H]- 202.96875 139.1
[M+Na-2H]- 224.95070 144.2
[M]+ 203.97548 141.5
[M]- 203.97658 141.5
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

patents stripe