CID 57208319

4-chloro-1-phenylpentan-3-one

Structural Information

Molecular Formula
C11H13ClO
SMILES
CC(C(=O)CCC1=CC=CC=C1)Cl
InChI
InChI=1S/C11H13ClO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey
BCJMCSXCBGHNAM-UHFFFAOYSA-N
Compound name
4-chloro-1-phenylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

196.06549 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07277 141.3
[M+Na]+ 219.05471 148.5
[M-H]- 195.05821 144.5
[M+NH4]+ 214.09931 161.4
[M+K]+ 235.02865 144.8
[M+H-H2O]+ 179.06275 136.3
[M+HCOO]- 241.06369 159.1
[M+CH3COO]- 255.07934 184.1
[M+Na-2H]- 217.04016 145.6
[M]+ 196.06494 143.5
[M]- 196.06604 143.5
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