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]+ 218.99895 139.0
[M+Na]+ 240.98089 150.1
[M-H]- 216.98439 139.8
[M+NH4]+ 236.02549 156.2
[M+K]+ 256.95483 145.7
[M+H-H2O]+ 200.98893 133.7
[M+HCOO]- 262.98987 149.8
[M+CH3COO]- 277.00552 183.2
[M+Na-2H]- 238.96634 140.9
[M]+ 217.99112 143.8
[M]- 217.99222 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.