CID 47802

3-cycloheptyl-cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C12H20O2
SMILES
C1CCCC(CC1)C2CC(C2)C(=O)O
InChI
InChI=1S/C12H20O2/c13-12(14)11-7-10(8-11)9-5-3-1-2-4-6-9/h9-11H,1-8H2,(H,13,14)
InChIKey
YYUXOFUWSOGMGC-UHFFFAOYSA-N
Compound name
3-cycloheptylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 141.2
[M+Na]+ 219.135548 141.6
[M-H]- 195.139054 146.2
[M+NH4]+ 214.180153 152.0
[M+K]+ 235.109488 145.9
[M+H-H2O]+ 179.143590 132.3
[M+HCOO]- 241.144531 156.4
[M+CH3COO]- 255.160181 187.2
[M+Na-2H]- 217.120996 142.1
[M]+ 196.14578142 140.6
[M]- 196.14687858 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.