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
9
Annotation Hits

397
References

14661
Patents

132.07864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 124.7
[M+Na]+ 155.06786 137.0
[M+NH4]+ 150.11246 133.2
[M+K]+ 171.04180 133.1
[M-H]- 131.07136 130.3
[M+Na-2H]- 153.05331 128.5
[M]+ 132.07809 128.1
[M]- 132.07919 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe