CID 583087

4,5-dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene

Structural Information

Molecular Formula

C₁₄H₂₀

SMILES

CC1=C2C(CCC1)C3C2=C(CCC3)C

InChI

InChI=1S/C14H20/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)13(9)11/h11-12H,3-8H2,1-2H3

InChIKey

LPONMLCILIVSGA-UHFFFAOYSA-N

Compound name

4,5-dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.1565 Da
Monoisotopic Mass: 2.9
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]+	189.163776	138.1
[M+Na]+	211.145718	144.3
[M-H]-	187.149224	143.1
[M+NH4]+	206.190323	154.1
[M+K]+	227.119658	143.9
[M+H-H2O]+	171.153760	127.9
[M+HCOO]-	233.154701	154.9
[M+CH3COO]-	247.170351	191.3
[M+Na-2H]-	209.131166	143.3
[M]+	188.15595142	143.9
[M]-	188.15704858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe