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: 248
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]+	247.169266	161.4
[M+Na]+	269.151208	166.0
[M-H]-	245.154714	163.9
[M+NH4]+	264.195813	178.6
[M+K]+	285.125148	163.1
[M+H-H2O]+	229.159250	154.5
[M+HCOO]-	291.160191	182.5
[M+CH3COO]-	305.175841	195.1
[M+Na-2H]-	267.136656	163.3
[M]+	246.16144142	163.9
[M]-	246.16253858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe