CID 244523

6623-83-2

Structural Information

Molecular Formula
C7H7ClN2O2S
SMILES
CC1=C(N=C(N=C1Cl)SC)C(=O)O
InChI
InChI=1S/C7H7ClN2O2S/c1-3-4(6(11)12)9-7(13-2)10-5(3)8/h1-2H3,(H,11,12)
InChIKey
DCPVIQOHNZCUJY-UHFFFAOYSA-N
Compound name
6-chloro-5-methyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.99167 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.998946 139.0
[M+Na]+ 240.980888 150.1
[M-H]- 216.984394 139.8
[M+NH4]+ 236.025493 156.2
[M+K]+ 256.954828 145.7
[M+H-H2O]+ 200.988930 133.7
[M+HCOO]- 262.989871 149.8
[M+CH3COO]- 277.005521 183.2
[M+Na-2H]- 238.966336 140.9
[M]+ 217.99112142 143.8
[M]- 217.99221858 143.8
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.