CID 44150565

94022-61-4

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCC(=O)OC(C)C1CC2CCC1C2

InChI

InChI=1S/C13H22O2/c1-3-4-13(14)15-9(2)12-8-10-5-6-11(12)7-10/h9-12H,3-8H2,1-2H3

InChIKey

KYZBDSLEMDHLBR-UHFFFAOYSA-N

Compound name

1-(2-bicyclo[2.2.1]heptanyl)ethyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.16199 Da
Monoisotopic Mass: 3.7
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]+	211.169266	155.6
[M+Na]+	233.151208	160.3
[M-H]-	209.154714	157.6
[M+NH4]+	228.195813	179.4
[M+K]+	249.125148	158.9
[M+H-H2O]+	193.159250	151.0
[M+HCOO]-	255.160191	174.0
[M+CH3COO]-	269.175841	188.8
[M+Na-2H]-	231.136656	154.6
[M]+	210.16144142	155.8
[M]-	210.16253858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe