CID 56773853

3-(5-chloropyridin-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C8H5ClN2O
SMILES
C1=CC(=NC=C1Cl)C(=O)CC#N
InChI
InChI=1S/C8H5ClN2O/c9-6-1-2-7(11-5-6)8(12)3-4-10/h1-2,5H,3H2
InChIKey
OKGMUQGXZMBDMS-UHFFFAOYSA-N
Compound name
3-(5-chloropyridin-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

180.00903 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01631 134.0
[M+Na]+ 202.99825 145.4
[M-H]- 179.00175 136.0
[M+NH4]+ 198.04285 151.5
[M+K]+ 218.97219 141.1
[M+H-H2O]+ 163.00629 121.8
[M+HCOO]- 225.00723 149.3
[M+CH3COO]- 239.02288 191.5
[M+Na-2H]- 200.98370 140.0
[M]+ 180.00848 131.1
[M]- 180.00958 131.1
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