CID 44145973

Einecs 279-836-5

Structural Information

Molecular Formula
C14H18O2
SMILES
CC1=CC[C@H]2[C@@H]1[C@@H]3C[C@H]2[C@H](C3=C)OC(=O)C
InChI
InChI=1S/C14H18O2/c1-7-4-5-10-12-6-11(13(7)10)8(2)14(12)16-9(3)15/h4,10-14H,2,5-6H2,1,3H3/t10-,11-,12-,13-,14+/m1/s1
InChIKey
WVQDRUDZFCGZPH-KSTCHIGDSA-N
Compound name
[(1S,2R,6S,7R,8R)-3-methyl-9-methylidene-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

218.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 154.8
[M+Na]+ 241.119898 163.5
[M-H]- 217.123404 159.3
[M+NH4]+ 236.164503 181.7
[M+K]+ 257.093838 160.2
[M+H-H2O]+ 201.127940 152.2
[M+HCOO]- 263.128881 174.6
[M+CH3COO]- 277.144531 191.9
[M+Na-2H]- 239.105346 153.0
[M]+ 218.13013142 156.2
[M]- 218.13122858 156.2
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

No patent data available for this compound.