CID 5374699

Jasmolone

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

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

InChI

InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+

InChIKey

SVRKACAGHUZSGU-SNAWJCMRSA-N

Compound name

4-hydroxy-3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 180.11504 Da
Monoisotopic Mass: 1.1
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]+	181.12232	140.0
[M+Na]+	203.10426	148.4
[M-H]-	179.10776	142.5
[M+NH4]+	198.14886	161.9
[M+K]+	219.07820	145.3
[M+H-H2O]+	163.11230	135.5
[M+HCOO]-	225.11324	162.4
[M+CH3COO]-	239.12889	180.2
[M+Na-2H]-	201.08971	141.5
[M]+	180.11449	140.5
[M]-	180.11559	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe