CID 3034895

3a,4,5,6,7,7a-hexahydro-4,7-methano-1h-indenyl propionate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCC(=O)OC1C=CC2C1C3CCC2C3
InChI
InChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3
InChIKey
BALAUIYKESNHDW-UHFFFAOYSA-N
Compound name
3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

652
Patents

206.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 152.5
[M+Na]+ 229.119898 159.5
[M-H]- 205.123404 156.4
[M+NH4]+ 224.164503 179.3
[M+K]+ 245.093838 157.1
[M+H-H2O]+ 189.127940 149.0
[M+HCOO]- 251.128881 172.5
[M+CH3COO]- 265.144531 187.5
[M+Na-2H]- 227.105346 152.2
[M]+ 206.13013142 153.4
[M]- 206.13122858 153.4
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