CID 17750943

2-(oxan-4-yl)acetaldehyde

Structural Information

Molecular Formula
C7H12O2
SMILES
C1COCCC1CC=O
InChI
InChI=1S/C7H12O2/c8-4-1-7-2-5-9-6-3-7/h4,7H,1-3,5-6H2
InChIKey
AUCJQPPZTFKDHI-UHFFFAOYSA-N
Compound name
2-(oxan-4-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

702
Patents

128.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 125.1
[M+Na]+ 151.072938 130.6
[M-H]- 127.076444 128.6
[M+NH4]+ 146.117543 145.6
[M+K]+ 167.046878 131.3
[M+H-H2O]+ 111.080980 119.8
[M+HCOO]- 173.081921 145.8
[M+CH3COO]- 187.097571 169.5
[M+Na-2H]- 149.058386 132.5
[M]+ 128.08317142 122.8
[M]- 128.08426858 122.8
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