CID 854156

2-mercapto-4-methylpyrimidine

Structural Information

Molecular Formula
C5H6N2S
SMILES
CC1=CC=NC(=S)N1
InChI
InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
InChIKey
BVPHXTUEZOQIBS-UHFFFAOYSA-N
Compound name
6-methyl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1047
Patents

126.02517 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03245 120.1
[M+Na]+ 149.01439 130.6
[M-H]- 125.01789 120.6
[M+NH4]+ 144.05899 140.0
[M+K]+ 164.98833 126.9
[M+H-H2O]+ 109.02243 114.3
[M+HCOO]- 171.02337 136.9
[M+CH3COO]- 185.03902 166.2
[M+Na-2H]- 146.99984 125.7
[M]+ 126.02462 119.6
[M]- 126.02572 119.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe