CID 53421077

4-chloro-2-(chloromethyl)pyrimidine

Structural Information

Molecular Formula
C5H4Cl2N2
SMILES
C1=CN=C(N=C1Cl)CCl
InChI
InChI=1S/C5H4Cl2N2/c6-3-5-8-2-1-4(7)9-5/h1-2H,3H2
InChIKey
STLWHIYGDWYWRH-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

161.97516 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.98244 124.8
[M+Na]+ 184.96438 135.7
[M-H]- 160.96788 125.0
[M+NH4]+ 180.00898 144.2
[M+K]+ 200.93832 131.4
[M+H-H2O]+ 144.97242 119.1
[M+HCOO]- 206.97336 138.0
[M+CH3COO]- 220.98901 174.7
[M+Na-2H]- 182.94983 133.2
[M]+ 161.97461 127.1
[M]- 161.97571 127.1
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