CID 3859329

2-chloro-1-(4-hexylphenyl)propan-1-one

Structural Information

Molecular Formula
C15H21ClO
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)C(C)Cl
InChI
InChI=1S/C15H21ClO/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17)12(2)16/h8-12H,3-7H2,1-2H3
InChIKey
KFORDALUOQQUQW-UHFFFAOYSA-N
Compound name
2-chloro-1-(4-hexylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1281 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13538 159.3
[M+Na]+ 275.11732 165.7
[M-H]- 251.12082 162.2
[M+NH4]+ 270.16192 177.5
[M+K]+ 291.09126 161.1
[M+H-H2O]+ 235.12536 153.8
[M+HCOO]- 297.12630 175.8
[M+CH3COO]- 311.14195 197.2
[M+Na-2H]- 273.10277 160.7
[M]+ 252.12755 163.4
[M]- 252.12865 163.4
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

No patent data available for this compound.