CID 123462

1-(4-hexylphenyl)ethanone

Structural Information

Molecular Formula
C14H20O
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3
InChIKey
WWBVHJKFJZBRSO-UHFFFAOYSA-N
Compound name
1-(4-hexylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

354
Patents

204.15141 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 148.5
[M+Na]+ 227.14063 154.8
[M-H]- 203.14413 151.7
[M+NH4]+ 222.18523 167.9
[M+K]+ 243.11457 152.1
[M+H-H2O]+ 187.14867 142.4
[M+HCOO]- 249.14961 170.9
[M+CH3COO]- 263.16526 189.6
[M+Na-2H]- 225.12608 152.2
[M]+ 204.15086 150.8
[M]- 204.15196 150.8
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