CID 820198

5-chloropyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C5H2ClN3
SMILES
C1=C(C=NC(=N1)C#N)Cl
InChI
InChI=1S/C5H2ClN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
InChIKey
XCZYVEHAGNDPGY-UHFFFAOYSA-N
Compound name
5-chloropyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

79
Patents

138.99373 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.00101 120.9
[M+Na]+ 161.98295 132.9
[M-H]- 137.98645 121.3
[M+NH4]+ 157.02755 138.6
[M+K]+ 177.95689 129.4
[M+H-H2O]+ 121.99099 108.0
[M+HCOO]- 183.99193 136.1
[M+CH3COO]- 198.00758 184.2
[M+Na-2H]- 159.96840 129.5
[M]+ 138.99318 117.0
[M]- 138.99428 117.0
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