CID 3088802

Pyrimidine-4-methanethiol, hydrochloride

Structural Information

Molecular Formula
C5H6N2S
SMILES
C1=CN=CN=C1CS
InChI
InChI=1S/C5H6N2S/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2
InChIKey
YZEMUDOZDCYPLU-UHFFFAOYSA-N
Compound name
pyrimidin-4-ylmethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

126.02517 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03245 120.1
[M+Na]+ 149.01439 129.8
[M-H]- 125.01789 121.6
[M+NH4]+ 144.05899 140.4
[M+K]+ 164.98833 127.8
[M+H-H2O]+ 109.02243 113.7
[M+HCOO]- 171.02337 138.2
[M+CH3COO]- 185.03902 168.7
[M+Na-2H]- 146.99984 126.9
[M]+ 126.02462 121.7
[M]- 126.02572 121.7
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

patents stripe