CID 91748856

Calamusenone

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

CC1CCC2=C1CC(=C(C)C)C(=O)CC2C

InChI

InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3

InChIKey

WJQUHMZHLUTNPJ-UHFFFAOYSA-N

Compound name

1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.16707 Da
Monoisotopic Mass: 3.1
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]+	219.17435	147.6
[M+Na]+	241.15629	153.1
[M-H]-	217.15979	153.2
[M+NH4]+	236.20089	168.4
[M+K]+	257.13023	153.2
[M+H-H2O]+	201.16433	144.0
[M+HCOO]-	263.16527	165.5
[M+CH3COO]-	277.18092	194.1
[M+Na-2H]-	239.14174	146.8
[M]+	218.16652	142.7
[M]-	218.16762	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe