CID 9269

12-crown-4

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

C1COCCOCCOCCO1

InChI

InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2

InChIKey

XQQZRZQVBFHBHL-UHFFFAOYSA-N

Compound name

1,4,7,10-tetraoxacyclododecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 67
References: 8076
Patents: 176.10486 Da
Monoisotopic Mass: 0.0
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]+	177.112136	135.8
[M+Na]+	199.094078	138.7
[M-H]-	175.097584	138.5
[M+NH4]+	194.138683	147.0
[M+K]+	215.068018	144.7
[M+H-H2O]+	159.102120	133.8
[M+HCOO]-	221.103061	150.7
[M+CH3COO]-	235.118711	170.0
[M+Na-2H]-	197.079526	144.4
[M]+	176.10431142	130.7
[M]-	176.10540858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe