CID 20462918

3-mercaptopyrimidine

Structural Information

Molecular Formula
C4H6N2S
SMILES
C1N=CC=CN1S
InChI
InChI=1S/C4H6N2S/c7-6-3-1-2-5-4-6/h1-3,7H,4H2
InChIKey
ALPDHWCEKRPBDV-UHFFFAOYSA-N
Compound name
1-sulfanyl-2H-pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

114.02517 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.032446 117.5
[M+Na]+ 137.014388 126.6
[M-H]- 113.017894 118.8
[M+NH4]+ 132.058993 138.2
[M+K]+ 152.988328 125.1
[M+H-H2O]+ 97.022430 111.2
[M+HCOO]- 159.023371 134.5
[M+CH3COO]- 173.039021 166.0
[M+Na-2H]- 134.999836 123.8
[M]+ 114.02462142 117.4
[M]- 114.02571858 117.4
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