CID 55264696

2-(chloromethyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C6H4ClN3
SMILES
C1=C(C=NC(=N1)CCl)C#N
InChI
InChI=1S/C6H4ClN3/c7-1-6-9-3-5(2-8)4-10-6/h3-4H,1H2
InChIKey
HLEGWVUZPQOQQO-UHFFFAOYSA-N
Compound name
2-(chloromethyl)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

153.00937 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.01665 124.9
[M+Na]+ 175.99859 136.5
[M-H]- 152.00209 125.1
[M+NH4]+ 171.04319 142.1
[M+K]+ 191.97253 132.8
[M+H-H2O]+ 136.00663 111.7
[M+HCOO]- 198.00757 139.8
[M+CH3COO]- 212.02322 186.9
[M+Na-2H]- 173.98404 133.0
[M]+ 153.00882 121.3
[M]- 153.00992 121.3
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