CID 535109

(+)-3-pinanecarboxylic acid

Structural Information

Molecular Formula
C11H18O2
SMILES
CC1C(CC2CC1C2(C)C)C(=O)O
InChI
InChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)
InChIKey
YCJJWXPLEWSYFQ-UHFFFAOYSA-N
Compound name
2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

182.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.13796 153.6
[M+Na]+ 205.11990 159.1
[M-H]- 181.12340 151.9
[M+NH4]+ 200.16450 173.0
[M+K]+ 221.09384 160.0
[M+H-H2O]+ 165.12794 146.2
[M+HCOO]- 227.12888 164.3
[M+CH3COO]- 241.14453 190.3
[M+Na-2H]- 203.10535 160.0
[M]+ 182.13013 164.5
[M]- 182.13123 164.5
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