CID 86840

6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C10H14O2
SMILES
CC1(C2CC=C(C1C2)C(=O)O)C
InChI
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
InChIKey
XPHVDOXZJRTIMV-UHFFFAOYSA-N
Compound name
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

56
Patents

166.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.10666 147.6
[M+Na]+ 189.08860 153.8
[M-H]- 165.09210 146.2
[M+NH4]+ 184.13320 167.5
[M+K]+ 205.06254 154.7
[M+H-H2O]+ 149.09664 140.1
[M+HCOO]- 211.09758 160.2
[M+CH3COO]- 225.11323 185.9
[M+Na-2H]- 187.07405 156.2
[M]+ 166.09883 159.3
[M]- 166.09993 159.3
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