CID 76966069

Endo-bornyl butyrate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C

InChI

InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,14+/m0/s1

InChIKey

VIPNQHBVIDJXJE-MISXGVKJSA-N

Compound name

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 250
Patents: 224.17763 Da
Monoisotopic Mass: 4.1
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]+	225.184906	155.6
[M+Na]+	247.166848	163.2
[M-H]-	223.170354	158.4
[M+NH4]+	242.211453	183.3
[M+K]+	263.140788	160.8
[M+H-H2O]+	207.174890	152.8
[M+HCOO]-	269.175831	174.7
[M+CH3COO]-	283.191481	191.4
[M+Na-2H]-	245.152296	157.5
[M]+	224.17708142	157.9
[M]-	224.17817858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe