CID 123834

Trimethylene carbonate

Structural Information

Molecular Formula

C₄H₆O₃

SMILES

C1COC(=O)OC1

InChI

InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2

InChIKey

YFHICDDUDORKJB-UHFFFAOYSA-N

Compound name

1,3-dioxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 158
References: 48781
Patents: 102.03169 Da
Monoisotopic Mass: 0.7
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]+	103.03897	114.2
[M+Na]+	125.02091	121.0
[M-H]-	101.02441	119.0
[M+NH4]+	120.06551	134.5
[M+K]+	140.99485	123.9
[M+H-H2O]+	85.028950	109.4
[M+HCOO]-	147.02989	135.2
[M+CH3COO]-	161.04554	162.5
[M+Na-2H]-	123.00636	124.3
[M]+	102.03114	113.0
[M]-	102.03224	113.0

Literature stripe

literature stripe

Patent stripe

patents stripe