CID 13882

2-(2-chloroacetyl)benzonitrile

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC=C(C(=C1)C#N)C(=O)CCl
InChI
InChI=1S/C9H6ClNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2
InChIKey
QLWBWNBFUCQEJM-UHFFFAOYSA-N
Compound name
2-(2-chloroacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.0138 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02108 134.2
[M+Na]+ 202.00302 147.5
[M+NH4]+ 197.04762 139.7
[M+K]+ 217.97696 137.6
[M-H]- 178.00652 129.2
[M+Na-2H]- 199.98847 139.1
[M]+ 179.01325 134.1
[M]- 179.01435 134.1
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