CID 4105822

14252-21-2

Structural Information

Molecular Formula

C₁₇H₁₈O

SMILES

CC1=C(C(=CC=C1)C)C(=O)C2=C(C=CC=C2C)C

InChI

InChI=1S/C17H18O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3

InChIKey

ITIDCQRFFRKNNH-UHFFFAOYSA-N

Compound name

bis(2,6-dimethylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 238.13577 Da
Monoisotopic Mass: 4.7
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]+	239.14305	153.2
[M+Na]+	261.12499	162.3
[M-H]-	237.12849	160.7
[M+NH4]+	256.16959	171.6
[M+K]+	277.09893	158.4
[M+H-H2O]+	221.13303	146.4
[M+HCOO]-	283.13397	176.0
[M+CH3COO]-	297.14962	197.7
[M+Na-2H]-	259.11044	155.8
[M]+	238.13522	155.1
[M]-	238.13632	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe