CID 62349

Menthone lactone

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCC(OC(=O)C1)C(C)C

InChI

InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

InChIKey

GGAXPLCKKANQED-UHFFFAOYSA-N

Compound name

4-methyl-7-propan-2-yloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 549
Patents: 170.13068 Da
Monoisotopic Mass: 2.7
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]+	171.13796	130.7
[M+Na]+	193.11990	134.5
[M-H]-	169.12340	135.6
[M+NH4]+	188.16450	148.8
[M+K]+	209.09384	139.4
[M+H-H2O]+	153.12794	126.4
[M+HCOO]-	215.12888	148.8
[M+CH3COO]-	229.14453	183.5
[M+Na-2H]-	191.10535	134.1
[M]+	170.13013	126.6
[M]-	170.13123	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe