CID 12517697

1-chloro-5-phenylpentan-2-one

Structural Information

Molecular Formula
C11H13ClO
SMILES
C1=CC=C(C=C1)CCCC(=O)CCl
InChI
InChI=1S/C11H13ClO/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
IFRMRRXXJMQATO-UHFFFAOYSA-N
Compound name
1-chloro-5-phenylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

196.06549 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.072766 141.4
[M+Na]+ 219.054708 148.8
[M-H]- 195.058214 144.5
[M+NH4]+ 214.099313 161.6
[M+K]+ 235.028648 144.8
[M+H-H2O]+ 179.062750 136.3
[M+HCOO]- 241.063691 160.2
[M+CH3COO]- 255.079341 183.3
[M+Na-2H]- 217.040156 146.9
[M]+ 196.06494142 144.2
[M]- 196.06603858 144.2
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