CID 92770

Nepetalactone

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1CCC2C1C(=O)OC=C2C

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3

InChIKey

ZDKZHVNKFOXMND-UHFFFAOYSA-N

Compound name

4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 62
References: 7177
Patents: 166.09938 Da
Monoisotopic Mass: 1.9
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]+	167.10666	134.0
[M+Na]+	189.08860	145.6
[M+NH4]+	184.13320	143.5
[M+K]+	205.06254	141.6
[M-H]-	165.09210	137.3
[M+Na-2H]-	187.07405	137.3
[M]+	166.09883	136.5
[M]-	166.09993	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe