CID 294517

4-chloro-2-ethylthio-6-methylpyrimidine

Structural Information

Molecular Formula
C7H9ClN2S
SMILES
CCSC1=NC(=CC(=N1)Cl)C
InChI
InChI=1S/C7H9ClN2S/c1-3-11-7-9-5(2)4-6(8)10-7/h4H,3H2,1-2H3
InChIKey
MBCOOEDCZBVFEL-UHFFFAOYSA-N
Compound name
4-chloro-2-ethylsulfanyl-6-methylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.0175 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02478 133.6
[M+Na]+ 211.00672 144.7
[M-H]- 187.01022 135.3
[M+NH4]+ 206.05132 152.8
[M+K]+ 226.98066 140.4
[M+H-H2O]+ 171.01476 127.8
[M+HCOO]- 233.01570 146.3
[M+CH3COO]- 247.03135 180.7
[M+Na-2H]- 208.99217 137.5
[M]+ 188.01695 138.3
[M]- 188.01805 138.3
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