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]+ 194.036706 140.4
[M+Na]+ 216.018648 151.4
[M-H]- 192.022154 143.7
[M+NH4]+ 211.063253 158.9
[M+K]+ 231.992588 146.3
[M+H-H2O]+ 176.026690 129.2
[M+HCOO]- 238.027631 156.5
[M+CH3COO]- 252.043281 194.6
[M+Na-2H]- 214.004096 145.3
[M]+ 193.02888142 137.8
[M]- 193.02997858 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