CID 138308

4-chlorobenzoylacetonitrile

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC(=CC=C1C(=O)CC#N)Cl
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKey
JYOUFPNYTOFCSJ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

621
Patents

179.0138 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.021076 136.3
[M+Na]+ 202.003018 147.7
[M-H]- 178.006524 139.8
[M+NH4]+ 197.047623 155.3
[M+K]+ 217.976958 142.9
[M+H-H2O]+ 162.011060 125.3
[M+HCOO]- 224.012001 152.7
[M+CH3COO]- 238.027651 191.9
[M+Na-2H]- 199.988466 141.7
[M]+ 179.01325142 133.4
[M]- 179.01434858 133.4
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

patents stripe