CID 10222

Retene

Structural Information

Molecular Formula

C₁₈H₁₈

SMILES

CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C

InChI

InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

InChIKey

NXLOLUFNDSBYTP-UHFFFAOYSA-N

Compound name

1-methyl-7-propan-2-ylphenanthrene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 68
References: 6759
Patents: 234.14085 Da
Monoisotopic Mass: 6.5
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]+	235.14813	152.9
[M+Na]+	257.13007	162.8
[M-H]-	233.13357	158.9
[M+NH4]+	252.17467	173.5
[M+K]+	273.10401	157.4
[M+H-H2O]+	217.13811	146.1
[M+HCOO]-	279.13905	174.5
[M+CH3COO]-	293.15470	166.3
[M+Na-2H]-	255.11552	160.2
[M]+	234.14030	155.3
[M]-	234.14140	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe