CID 175753

1-cyclopropyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CC(C)C12COC(OC1)(OC2)C3CC3

InChI

InChI=1S/C11H18O3/c1-8(2)10-5-12-11(13-6-10,14-7-10)9-3-4-9/h8-9H,3-7H2,1-2H3

InChIKey

NSQYQJLAOMSYPG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 198.1256 Da
Monoisotopic Mass: 1.6
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]+	199.132876	143.2
[M+Na]+	221.114818	149.7
[M-H]-	197.118324	145.9
[M+NH4]+	216.159423	161.4
[M+K]+	237.088758	152.8
[M+H-H2O]+	181.122860	137.0
[M+HCOO]-	243.123801	149.9
[M+CH3COO]-	257.139451	154.2
[M+Na-2H]-	219.100266	156.5
[M]+	198.12505142	149.9
[M]-	198.12614858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe