CID 129915204

6-acetyl-5-chloropyridine-3-carbonitrile

Structural Information

Molecular Formula
C8H5ClN2O
SMILES
CC(=O)C1=C(C=C(C=N1)C#N)Cl
InChI
InChI=1S/C8H5ClN2O/c1-5(12)8-7(9)2-6(3-10)4-11-8/h2,4H,1H3
InChIKey
MXNBRBOHKSKDPO-UHFFFAOYSA-N
Compound name
6-acetyl-5-chloropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.00903 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01631 133.5
[M+Na]+ 202.99825 145.6
[M-H]- 179.00175 135.8
[M+NH4]+ 198.04285 151.3
[M+K]+ 218.97219 141.6
[M+H-H2O]+ 163.00629 121.6
[M+HCOO]- 225.00723 148.8
[M+CH3COO]- 239.02288 192.6
[M+Na-2H]- 200.98370 138.9
[M]+ 180.00848 130.9
[M]- 180.00958 130.9
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

No patent data available for this compound.