CID 85617736

3-butylbicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C10H16O2
SMILES
CCCCC12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C10H16O2/c1-2-3-4-9-5-10(6-9,7-9)8(11)12/h2-7H2,1H3,(H,11,12)
InChIKey
QLQFEPICHLNDCI-UHFFFAOYSA-N
Compound name
3-butylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 158.6
[M+Na]+ 191.10426 161.7
[M-H]- 167.10776 160.7
[M+NH4]+ 186.14886 164.5
[M+K]+ 207.07820 166.8
[M+H-H2O]+ 151.11230 146.2
[M+HCOO]- 213.11324 169.8
[M+CH3COO]- 227.12889 207.1
[M+Na-2H]- 189.08971 163.5
[M]+ 168.11449 183.4
[M]- 168.11559 183.4
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