CID 10329712

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

Structural Information

Molecular Formula
C10H16O2
SMILES
CC(C)(C)C12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C10H16O2/c1-8(2,3)10-4-9(5-10,6-10)7(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKey
UUWIRUOYXBPCQC-UHFFFAOYSA-N
Compound name
3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

168.11504 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 162.3
[M+Na]+ 191.104258 165.7
[M-H]- 167.107764 164.6
[M+NH4]+ 186.148863 168.3
[M+K]+ 207.078198 171.1
[M+H-H2O]+ 151.112300 150.6
[M+HCOO]- 213.113241 172.3
[M+CH3COO]- 227.128891 206.9
[M+Na-2H]- 189.089706 167.6
[M]+ 168.11449142 186.7
[M]- 168.11558858 186.7
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

patents stripe