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

25026
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 125.9
[M+Na]+ 155.06786 133.5
[M-H]- 131.07136 131.7
[M+NH4]+ 150.11246 144.4
[M+K]+ 171.04180 137.3
[M+H-H2O]+ 115.07590 121.2
[M+HCOO]- 177.07684 144.9
[M+CH3COO]- 191.09249 172.2
[M+Na-2H]- 153.05331 134.4
[M]+ 132.07809 127.4
[M]- 132.07919 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.