CID 174490

Isobornyl isobutyrate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

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

InChI

InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3/t10-,11-,14+/m1/s1

InChIKey

KRKIAJBQOUBNSE-GYSYKLTISA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 517
Patents: 224.17763 Da
Monoisotopic Mass: 4.3
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	155.9
[M+Na]+	247.166848	163.2
[M-H]-	223.170354	158.8
[M+NH4]+	242.211453	183.6
[M+K]+	263.140788	161.3
[M+H-H2O]+	207.174890	153.4
[M+HCOO]-	269.175831	173.9
[M+CH3COO]-	283.191481	192.3
[M+Na-2H]-	245.152296	156.6
[M]+	224.17708142	157.6
[M]-	224.17817858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe