CID 12315073

(-)-rotundone

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

CC1CCC(CC2=C1C(=O)CC2C)C(=C)C

InChI

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

InChIKey

NUWMTBMCSQWPDG-UHFFFAOYSA-N

Compound name

3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 197
Patents: 218.16707 Da
Monoisotopic Mass: 3.7
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	147.5
[M+Na]+	241.15629	152.9
[M-H]-	217.15979	153.0
[M+NH4]+	236.20089	168.1
[M+K]+	257.13023	152.9
[M+H-H2O]+	201.16433	143.8
[M+HCOO]-	263.16527	165.3
[M+CH3COO]-	277.18092	194.8
[M+Na-2H]-	239.14174	146.6
[M]+	218.16652	142.6
[M]-	218.16762	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe