CID 131752906

Isohumbertiol

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

CC1=CC(=C(CC1)C(=C)C)CC(C)(C=C)O

InChI

InChI=1S/C15H22O/c1-6-15(5,16)10-13-9-12(4)7-8-14(13)11(2)3/h6,9,16H,1-2,7-8,10H2,3-5H3

InChIKey

ZIVKTIMZADKFSV-UHFFFAOYSA-N

Compound name

2-methyl-1-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)but-3-en-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.16707 Da
Monoisotopic Mass: 3.0
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]+	219.174346	152.0
[M+Na]+	241.156288	158.1
[M-H]-	217.159794	154.0
[M+NH4]+	236.200893	170.3
[M+K]+	257.130228	154.4
[M+H-H2O]+	201.164330	147.1
[M+HCOO]-	263.165271	169.7
[M+CH3COO]-	277.180921	190.9
[M+Na-2H]-	239.141736	153.8
[M]+	218.16652142	150.5
[M]-	218.16761858	150.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.