CID 18606879

2,3-epoxyheptanal

Structural Information

Molecular Formula
C7H12O2
SMILES
CCCC[C@H]1[C@@H](O1)C=O
InChI
InChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKey
JSGLRFSEKUNPRD-BQBZGAKWSA-N
Compound name
(2R,3S)-3-butyloxirane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

36
Patents

128.08372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 126.8
[M+Na]+ 151.072938 136.9
[M-H]- 127.076444 132.5
[M+NH4]+ 146.117543 143.3
[M+K]+ 167.046878 136.5
[M+H-H2O]+ 111.080980 121.1
[M+HCOO]- 173.081921 150.2
[M+CH3COO]- 187.097571 176.4
[M+Na-2H]- 149.058386 134.4
[M]+ 128.08317142 132.8
[M]- 128.08426858 132.8
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

patents stripe