CID 92615

56975-51-0

Structural Information

Molecular Formula

C₁₆H₂₆O

SMILES

CC1CC(=O)C2=C1CCCCCCCCCC2

InChI

InChI=1S/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3

InChIKey

RSJCZMMJWOHZNN-UHFFFAOYSA-N

Compound name

1-methyl-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.19836 Da
Monoisotopic Mass: 5.1
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]+	235.20564	155.3
[M+Na]+	257.18758	158.9
[M-H]-	233.19108	156.5
[M+NH4]+	252.23218	173.1
[M+K]+	273.16152	156.6
[M+H-H2O]+	217.19562	152.8
[M+HCOO]-	279.19656	171.5
[M+CH3COO]-	293.21221	186.6
[M+Na-2H]-	255.17303	154.4
[M]+	234.19781	146.0
[M]-	234.19891	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe