CID 582291

7493-78-9

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CCCCCC(=CC1=CC=CC=C1)COC(=O)C

InChI

InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3

InChIKey

CMJSVJIGLBDCME-UHFFFAOYSA-N

Compound name

2-benzylideneheptyl acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 266
Patents: 246.16199 Da
Monoisotopic Mass: 4.9
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]+	247.16927	161.4
[M+Na]+	269.15121	166.0
[M-H]-	245.15471	163.9
[M+NH4]+	264.19581	178.6
[M+K]+	285.12515	163.1
[M+H-H2O]+	229.15925	154.5
[M+HCOO]-	291.16019	182.5
[M+CH3COO]-	305.17584	195.1
[M+Na-2H]-	267.13666	163.3
[M]+	246.16144	163.9
[M]-	246.16254	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe