CID 86812

18989-35-0

Structural Information

Molecular Formula

C₂₂H₂₂O

SMILES

CC1=CC=C(C=C1)C=C2CCCC(=CC3=CC=C(C=C3)C)C2=O

InChI

InChI=1S/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3

InChIKey

CETXDHNPPYXEOF-UHFFFAOYSA-N

Compound name

2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 302.16705 Da
Monoisotopic Mass: 5.8
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]+	303.174326	173.3
[M+Na]+	325.156268	179.5
[M-H]-	301.159774	182.4
[M+NH4]+	320.200873	188.2
[M+K]+	341.130208	172.5
[M+H-H2O]+	285.164310	164.5
[M+HCOO]-	347.165251	192.8
[M+CH3COO]-	361.180901	205.9
[M+Na-2H]-	323.141716	173.6
[M]+	302.16650142	168.9
[M]-	302.16759858	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe