CID 86739

1h-3a,6-methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, [3s-(3.alpha.,3a.alpha.,6.alpha.,8a.alpha.)]-

Structural Information

Molecular Formula
C16H24O2
SMILES
CC1(C2CCC3(C2)C(C1=C)CCC3C(=O)OC)C
InChI
InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3
InChIKey
DZVKVIGAEDEAIN-UHFFFAOYSA-N
Compound name
methyl 7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

248.17763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 161.3
[M+Na]+ 271.16685 168.3
[M-H]- 247.17035 165.4
[M+NH4]+ 266.21145 188.6
[M+K]+ 287.14079 164.4
[M+H-H2O]+ 231.17489 157.9
[M+HCOO]- 293.17583 177.1
[M+CH3COO]- 307.19148 195.9
[M+Na-2H]- 269.15230 161.5
[M]+ 248.17708 159.8
[M]- 248.17818 159.8
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

No patent data available for this compound.