CID 98879

P-heptylacetophenone

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

CCCCCCCC1=CC=C(C=C1)C(=O)C

InChI

InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3

InChIKey

UQBRZOXCKKBKDU-UHFFFAOYSA-N

Compound name

1-(4-heptylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 384
Patents: 218.16707 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.174346	153.2
[M+Na]+	241.156288	159.1
[M-H]-	217.159794	156.2
[M+NH4]+	236.200893	172.0
[M+K]+	257.130228	156.1
[M+H-H2O]+	201.164330	146.9
[M+HCOO]-	263.165271	175.3
[M+CH3COO]-	277.180921	192.6
[M+Na-2H]-	239.141736	156.3
[M]+	218.16652142	155.9
[M]-	218.16761858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe