CID 725711

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

202
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

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Patent stripe

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