CID 62738515

1344055-91-9

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CC(C)(C)CCC1(CCCCC1)C(=O)O

InChI

InChI=1S/C13H24O2/c1-12(2,3)9-10-13(11(14)15)7-5-4-6-8-13/h4-10H2,1-3H3,(H,14,15)

InChIKey

OLCXHXLHLOFNPN-UHFFFAOYSA-N

Compound name

1-(3,3-dimethylbutyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.17763 Da
Monoisotopic Mass: 4.3
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]+	213.184906	152.8
[M+Na]+	235.166848	156.5
[M-H]-	211.170354	153.9
[M+NH4]+	230.211453	172.7
[M+K]+	251.140788	155.0
[M+H-H2O]+	195.174890	148.5
[M+HCOO]-	257.175831	168.3
[M+CH3COO]-	271.191481	185.1
[M+Na-2H]-	233.152296	156.2
[M]+	212.17708142	149.4
[M]-	212.17817858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.