CID 5374994

2-benzylidenecyclohexanone

Structural Information

Molecular Formula

C₁₃H₁₄O

SMILES

C1CCC(=O)/C(=C/C2=CC=CC=C2)/C1

InChI

InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/b12-10+

InChIKey

VCDPHYIZVFJQCD-ZRDIBKRKSA-N

Compound name

(2E)-2-benzylidenecyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 163
Patents: 186.10446 Da
Monoisotopic Mass: 3.0
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]+	187.11174	142.6
[M+Na]+	209.09368	156.1
[M+NH4]+	204.13828	152.2
[M+K]+	225.06762	147.6
[M-H]-	185.09718	147.3
[M+Na-2H]-	207.07913	151.1
[M]+	186.10391	145.8
[M]-	186.10501	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe