CID 246647

2-chloropyrimidine-4-carbonitrile

Structural Information

Molecular Formula
C5H2ClN3
SMILES
C1=CN=C(N=C1C#N)Cl
InChI
InChI=1S/C5H2ClN3/c6-5-8-2-1-4(3-7)9-5/h1-2H
InChIKey
HXVQPZSXXYOZMP-UHFFFAOYSA-N
Compound name
2-chloropyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

716
Patents

138.99373 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.001006 120.9
[M+Na]+ 161.982948 132.9
[M-H]- 137.986454 121.3
[M+NH4]+ 157.027553 138.6
[M+K]+ 177.956888 129.4
[M+H-H2O]+ 121.990990 108.0
[M+HCOO]- 183.991931 136.1
[M+CH3COO]- 198.007581 184.2
[M+Na-2H]- 159.968396 129.5
[M]+ 138.99318142 117.0
[M]- 138.99427858 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

No literature data available for this compound.

Patent stripe

patents stripe