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

8
Patents

179.0138 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.021076 135.5
[M+Na]+ 202.003018 147.8
[M-H]- 178.006524 139.5
[M+NH4]+ 197.047623 154.8
[M+K]+ 217.976958 143.1
[M+H-H2O]+ 162.011060 124.9
[M+HCOO]- 224.012001 152.0
[M+CH3COO]- 238.027651 192.9
[M+Na-2H]- 199.988466 140.4
[M]+ 179.01325142 133.0
[M]- 179.01434858 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