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

16
Patents

196.06549 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.072766 141.3
[M+Na]+ 219.054708 148.5
[M-H]- 195.058214 144.5
[M+NH4]+ 214.099313 161.4
[M+K]+ 235.028648 144.8
[M+H-H2O]+ 179.062750 136.3
[M+HCOO]- 241.063691 159.1
[M+CH3COO]- 255.079341 184.1
[M+Na-2H]- 217.040156 145.6
[M]+ 196.06494142 143.5
[M]- 196.06603858 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