CID 300167

13480-96-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

188.0175 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.024776 133.6
[M+Na]+ 211.006718 144.7
[M-H]- 187.010224 135.3
[M+NH4]+ 206.051323 152.8
[M+K]+ 226.980658 140.4
[M+H-H2O]+ 171.014760 127.8
[M+HCOO]- 233.015701 146.3
[M+CH3COO]- 247.031351 180.7
[M+Na-2H]- 208.992166 137.5
[M]+ 188.01695142 138.3
[M]- 188.01804858 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

No literature data available for this compound.

Patent stripe

patents stripe