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

706
Patents

138.99373 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

patents stripe