CID 1550489

2-mercaptopyrimidine

Structural Information

Molecular Formula
C4H4N2S
SMILES
C1=CNC(=S)N=C1
InChI
InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
InChIKey
HBCQSNAFLVXVAY-UHFFFAOYSA-N
Compound name
1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

75
References

14907
Patents

112.00952 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.01680 117.7
[M+Na]+ 134.99874 131.1
[M+NH4]+ 130.04334 126.7
[M+K]+ 150.97268 122.8
[M-H]- 111.00224 119.0
[M+Na-2H]- 132.98419 125.0
[M]+ 112.00897 120.4
[M]- 112.01007 120.4
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