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

10
Patents

126.02517 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.032446 120.1
[M+Na]+ 149.014388 129.8
[M-H]- 125.017894 121.6
[M+NH4]+ 144.058993 140.4
[M+K]+ 164.988328 127.8
[M+H-H2O]+ 109.022430 113.7
[M+HCOO]- 171.023371 138.2
[M+CH3COO]- 185.039021 168.7
[M+Na-2H]- 146.999836 126.9
[M]+ 126.02462142 121.7
[M]- 126.02571858 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