CID 31264

Paraldehyde

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CC1OC(OC(O1)C)C

InChI

InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChIKey

SQYNKIJPMDEDEG-UHFFFAOYSA-N

Compound name

2,4,6-trimethyl-1,3,5-trioxane

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 397
References: 25137
Patents: 132.07864 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]+	133.085916	125.9
[M+Na]+	155.067858	133.5
[M-H]-	131.071364	131.7
[M+NH4]+	150.112463	144.4
[M+K]+	171.041798	137.3
[M+H-H2O]+	115.075900	121.2
[M+HCOO]-	177.076841	144.9
[M+CH3COO]-	191.092491	172.2
[M+Na-2H]-	153.053306	134.4
[M]+	132.07809142	127.4
[M]-	132.07918858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe