CID 13370227

3-(1-methylethyl)bicyclo(3.2.1)octane-3-carboxylic acid

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(C)C1(CC2CCC(C2)C1)C(=O)O
InChI
InChI=1S/C12H20O2/c1-8(2)12(11(13)14)6-9-3-4-10(5-9)7-12/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKey
JPPGNPOANGPJEE-UHFFFAOYSA-N
Compound name
3-propan-2-ylbicyclo[3.2.1]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 148.2
[M+Na]+ 219.135548 153.1
[M-H]- 195.139054 148.9
[M+NH4]+ 214.180153 172.1
[M+K]+ 235.109488 150.9
[M+H-H2O]+ 179.143590 144.3
[M+HCOO]- 241.144531 163.3
[M+CH3COO]- 255.160181 183.4
[M+Na-2H]- 217.120996 150.0
[M]+ 196.14578142 144.5
[M]- 196.14687858 144.5
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