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 135.5
[M+Na]+ 202.00302 147.8
[M-H]- 178.00652 139.5
[M+NH4]+ 197.04762 154.8
[M+K]+ 217.97696 143.1
[M+H-H2O]+ 162.01106 124.9
[M+HCOO]- 224.01200 152.0
[M+CH3COO]- 238.02765 192.9
[M+Na-2H]- 199.98847 140.4
[M]+ 179.01325 133.0
[M]- 179.01435 133.0
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