CID 112653

63449-97-8

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CC1(CC(=O)C2C3CCCCC3C2(C1)C)C

InChI

InChI=1S/C15H24O/c1-14(2)8-12(16)13-10-6-4-5-7-11(10)15(13,3)9-14/h10-11,13H,4-9H2,1-3H3

InChIKey

YFMCAPRFUZKMSF-UHFFFAOYSA-N

Compound name

3,3,4a-trimethyl-4,4b,5,6,7,8,8a,8b-octahydro-2H-biphenylen-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 220.18271 Da
Monoisotopic Mass: 4.3
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]+	221.189986	151.1
[M+Na]+	243.171928	157.0
[M-H]-	219.175434	155.9
[M+NH4]+	238.216533	169.5
[M+K]+	259.145868	156.5
[M+H-H2O]+	203.179970	142.2
[M+HCOO]-	265.180911	164.8
[M+CH3COO]-	279.196561	195.4
[M+Na-2H]-	241.157376	155.5
[M]+	220.18216142	155.7
[M]-	220.18325858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe