CID 12339537

4-(3-chloro-2-oxopropyl)benzonitrile

Structural Information

Molecular Formula
C10H8ClNO
SMILES
C1=CC(=CC=C1CC(=O)CCl)C#N
InChI
InChI=1S/C10H8ClNO/c11-6-10(13)5-8-1-3-9(7-12)4-2-8/h1-4H,5-6H2
InChIKey
RYNNISQBGACCHR-UHFFFAOYSA-N
Compound name
4-(3-chloro-2-oxopropyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

193.02943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03671 140.4
[M+Na]+ 216.01865 151.4
[M-H]- 192.02215 143.7
[M+NH4]+ 211.06325 158.9
[M+K]+ 231.99259 146.3
[M+H-H2O]+ 176.02669 129.2
[M+HCOO]- 238.02763 156.5
[M+CH3COO]- 252.04328 194.6
[M+Na-2H]- 214.00410 145.3
[M]+ 193.02888 137.8
[M]- 193.02998 137.8
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