CID 175749

1-sec-butyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCC(C)C12OCC(CO1)(CO2)C(C)C

InChI

InChI=1S/C12H22O3/c1-5-10(4)12-13-6-11(7-14-12,8-15-12)9(2)3/h9-10H,5-8H2,1-4H3

InChIKey

FSZZMPMRPOQWTD-UHFFFAOYSA-N

Compound name

1-butan-2-yl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.15689 Da
Monoisotopic Mass: 2.5
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]+	215.164166	150.7
[M+Na]+	237.146108	154.5
[M-H]-	213.149614	149.1
[M+NH4]+	232.190713	173.4
[M+K]+	253.120048	157.3
[M+H-H2O]+	197.154150	145.8
[M+HCOO]-	259.155091	157.3
[M+CH3COO]-	273.170741	161.0
[M+Na-2H]-	235.131556	162.6
[M]+	214.15634142	155.8
[M]-	214.15743858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.