CID 91195

Umbellulon

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC1=CC(=O)C2(C1C2)C(C)C

InChI

InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3

InChIKey

LTTVJAQLCIHAFV-UHFFFAOYSA-N

Compound name

4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 163
Patents: 150.10446 Da
Monoisotopic Mass: 1.6
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]+	151.11174	131.7
[M+Na]+	173.09368	143.2
[M-H]-	149.09718	137.9
[M+NH4]+	168.13828	153.3
[M+K]+	189.06762	140.7
[M+H-H2O]+	133.10172	128.1
[M+HCOO]-	195.10266	153.9
[M+CH3COO]-	209.11831	182.1
[M+Na-2H]-	171.07913	136.8
[M]+	150.10391	136.3
[M]-	150.10501	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe