CID 12418155

1-tert-butylcyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(C)(C)C1(CCCC1)C(=O)O
InChI
InChI=1S/C10H18O2/c1-9(2,3)10(8(11)12)6-4-5-7-10/h4-7H2,1-3H3,(H,11,12)
InChIKey
MCNBSOUNKZZLBI-UHFFFAOYSA-N
Compound name
1-tert-butylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

170.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 140.2
[M+Na]+ 193.119898 146.0
[M-H]- 169.123404 142.1
[M+NH4]+ 188.164503 163.6
[M+K]+ 209.093838 145.1
[M+H-H2O]+ 153.127940 136.8
[M+HCOO]- 215.128881 158.8
[M+CH3COO]- 229.144531 175.7
[M+Na-2H]- 191.105346 144.0
[M]+ 170.13013142 137.7
[M]- 170.13122858 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe