CID 535109

2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic 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 139.9
[M+Na]+ 205.11990 145.2
[M+NH4]+ 200.16450 147.1
[M+K]+ 221.09384 139.7
[M-H]- 181.12340 135.1
[M+Na-2H]- 203.10535 136.5
[M]+ 182.13013 138.2
[M]- 182.13123 138.2
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