CID 22053577

4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C6H4Cl2N2O2S
SMILES
CSC1=NC(=C(C(=N1)Cl)C(=O)O)Cl
InChI
InChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
InChIKey
LUCAXEBLTQAMHS-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

237.93706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.94434 138.4
[M+Na]+ 260.92628 150.0
[M-H]- 236.92978 138.8
[M+NH4]+ 255.97088 155.2
[M+K]+ 276.90022 144.8
[M+H-H2O]+ 220.93432 134.1
[M+HCOO]- 282.93526 144.5
[M+CH3COO]- 296.95091 184.9
[M+Na-2H]- 258.91173 140.3
[M]+ 237.93651 143.6
[M]- 237.93761 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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