CID 106971

Borneol lactate

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CC(C(=O)OC1CC2CCC1(C2(C)C)C)O

InChI

InChI=1S/C13H22O3/c1-8(14)11(15)16-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3

InChIKey

PKKVIPFBICXMFP-UHFFFAOYSA-N

Compound name

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 226.15689 Da
Monoisotopic Mass: 3.0
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]+	227.164166	155.1
[M+Na]+	249.146108	162.4
[M-H]-	225.149614	156.8
[M+NH4]+	244.190713	181.9
[M+K]+	265.120048	160.4
[M+H-H2O]+	209.154150	153.1
[M+HCOO]-	271.155091	172.2
[M+CH3COO]-	285.170741	188.8
[M+Na-2H]-	247.131556	156.2
[M]+	226.15634142	156.1
[M]-	226.15743858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe