CID 522772

2-(methylsulfanyl)pyrimidine

Structural Information

Molecular Formula
C5H6N2S
SMILES
CSC1=NC=CC=N1
InChI
InChI=1S/C5H6N2S/c1-8-5-6-3-2-4-7-5/h2-4H,1H3
InChIKey
FOEMIZSFFWGXHX-UHFFFAOYSA-N
Compound name
2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1718
Patents

126.02517 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe