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: 1043
Patents: 210.16199 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.16927	150.9
[M+Na]+	233.15121	159.0
[M-H]-	209.15471	154.0
[M+NH4]+	228.19581	179.3
[M+K]+	249.12515	156.9
[M+H-H2O]+	193.15925	148.3
[M+HCOO]-	255.16019	170.4
[M+CH3COO]-	269.17584	188.4
[M+Na-2H]-	231.13666	153.4
[M]+	210.16144	152.9
[M]-	210.16254	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe