CID 466931

1-(2-chloroacetyl)-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C12H9ClN2O
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)CCl)C#N
InChI
InChI=1S/C12H9ClN2O/c13-7-12(16)15-10(8-14)6-5-9-3-1-2-4-11(9)15/h1-6,10H,7H2
InChIKey
WFHXFUTWPJFWRQ-UHFFFAOYSA-N
Compound name
1-(2-chloroacetyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.04034 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04762 150.0
[M+Na]+ 255.02956 161.5
[M-H]- 231.03306 152.2
[M+NH4]+ 250.07416 166.7
[M+K]+ 271.00350 154.6
[M+H-H2O]+ 215.03760 137.4
[M+HCOO]- 277.03854 162.6
[M+CH3COO]- 291.05419 200.7
[M+Na-2H]- 253.01501 155.2
[M]+ 232.03979 146.3
[M]- 232.04089 146.3
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

No patent data available for this compound.