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: 67
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]+	157.122316	128.7
[M+Na]+	179.104258	131.5
[M-H]-	155.107764	131.4
[M+NH4]+	174.148863	147.4
[M+K]+	195.078198	134.9
[M+H-H2O]+	139.112300	124.5
[M+HCOO]-	201.113241	146.4
[M+CH3COO]-	215.128891	177.1
[M+Na-2H]-	177.089706	131.6
[M]+	156.11449142	121.4
[M]-	156.11558858	121.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe