CID 15118057

(1s,3ar,8as)-1-isopropyl-3a-methyl-7-methyleneoctahydroazulen-4(2h)-one

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CC(C)C1CCC2(C1CC(=C)CCC2=O)C

InChI

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

InChIKey

JBOONPKUPONSIB-UHFFFAOYSA-N

Compound name

3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 220.18271 Da
Monoisotopic Mass: 3.6
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]+	221.189986	149.3
[M+Na]+	243.171928	153.8
[M-H]-	219.175434	154.3
[M+NH4]+	238.216533	171.3
[M+K]+	259.145868	153.3
[M+H-H2O]+	203.179970	145.7
[M+HCOO]-	265.180911	165.6
[M+CH3COO]-	279.196561	193.6
[M+Na-2H]-	241.157376	149.1
[M]+	220.18216142	142.8
[M]-	220.18325858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe