CID 21118519

3a,4,7,7a-tetrahydro-1h-4,7-methanoinden-1-yl propionate

Structural Information

Molecular Formula
C13H16O2
SMILES
CCC(=O)OC1C=CC2C1C3CC2C=C3
InChI
InChI=1S/C13H16O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h3-6,8-11,13H,2,7H2,1H3
InChIKey
MIXFYHGXLDJZDK-UHFFFAOYSA-N
Compound name
3-tricyclo[5.2.1.02,6]deca-4,8-dienyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 150.7
[M+Na]+ 227.104258 158.8
[M-H]- 203.107764 155.1
[M+NH4]+ 222.148863 177.8
[M+K]+ 243.078198 156.3
[M+H-H2O]+ 187.112300 147.3
[M+HCOO]- 249.113241 172.2
[M+CH3COO]- 263.128891 187.1
[M+Na-2H]- 225.089706 151.4
[M]+ 204.11449142 153.1
[M]- 204.11558858 153.1
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.