CID 68613708

4-acetyl-3-chlorobenzonitrile

Structural Information

Molecular Formula
C9H6ClNO
SMILES
CC(=O)C1=C(C=C(C=C1)C#N)Cl
InChI
InChI=1S/C9H6ClNO/c1-6(12)8-3-2-7(5-11)4-9(8)10/h2-4H,1H3
InChIKey
PBBNRCGQFNRSPD-UHFFFAOYSA-N
Compound name
4-acetyl-3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

179.0138 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02108 132.8
[M+Na]+ 202.00302 146.5
[M+NH4]+ 197.04762 138.4
[M+K]+ 217.97696 136.8
[M-H]- 178.00652 127.9
[M+Na-2H]- 199.98847 137.7
[M]+ 179.01325 132.9
[M]- 179.01435 132.9
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

patents stripe