CID 23617864

Isobornyl propionate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C
InChI
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1
InChIKey
FAFMZORPAAGQFV-BREBYQMCSA-N
Compound name
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

995
Patents

210.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 150.9
[M+Na]+ 233.151208 159.0
[M-H]- 209.154714 154.0
[M+NH4]+ 228.195813 179.3
[M+K]+ 249.125148 156.9
[M+H-H2O]+ 193.159250 148.3
[M+HCOO]- 255.160191 170.4
[M+CH3COO]- 269.175841 188.4
[M+Na-2H]- 231.136656 153.4
[M]+ 210.16144142 152.9
[M]- 210.16253858 152.9
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