CID 62117

1,2,5,6-tetrahydrocuminic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(C)C1=CCC(CC1)C(=O)O

InChI

InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)

InChIKey

SVVRHSSIDPLFOP-UHFFFAOYSA-N

Compound name

4-propan-2-ylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 71
Patents: 168.11504 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]+	169.12232	137.6
[M+Na]+	191.10426	142.8
[M-H]-	167.10776	139.4
[M+NH4]+	186.14886	157.3
[M+K]+	207.07820	141.6
[M+H-H2O]+	151.11230	132.4
[M+HCOO]-	213.11324	156.0
[M+CH3COO]-	227.12889	178.4
[M+Na-2H]-	189.08971	139.6
[M]+	168.11449	134.4
[M]-	168.11559	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe