CID 21996736

1481649-74-4

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC1CCCC(CC1)C(=O)O

InChI

InChI=1S/C9H16O2/c1-7-3-2-4-8(6-5-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)

InChIKey

VKNFSIXDHXKDCY-UHFFFAOYSA-N

Compound name

4-methylcycloheptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 156.11504 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]+	157.12232	128.7
[M+Na]+	179.10426	131.5
[M-H]-	155.10776	131.4
[M+NH4]+	174.14886	147.4
[M+K]+	195.07820	134.9
[M+H-H2O]+	139.11230	124.5
[M+HCOO]-	201.11324	146.4
[M+CH3COO]-	215.12889	177.1
[M+Na-2H]-	177.08971	131.6
[M]+	156.11449	121.4
[M]-	156.11559	121.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe