CID 176455

Simonellite

Structural Information

Molecular Formula

C₁₉H₂₄

SMILES

CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C(CCC3)(C)C

InChI

InChI=1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3

InChIKey

XZDCNNOTTUOTGE-UHFFFAOYSA-N

Compound name

1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 252.1878 Da
Monoisotopic Mass: 6.6
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]+	253.195076	161.1
[M+Na]+	275.177018	168.4
[M-H]-	251.180524	166.1
[M+NH4]+	270.221623	182.7
[M+K]+	291.150958	163.6
[M+H-H2O]+	235.185060	154.2
[M+HCOO]-	297.186001	177.9
[M+CH3COO]-	311.201651	172.8
[M+Na-2H]-	273.162466	165.6
[M]+	252.18725142	159.6
[M]-	252.18834858	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe