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
4
Annotation Hits

0
References

53
Patents

128.08372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.8
[M+Na]+ 151.07294 136.9
[M-H]- 127.07644 132.5
[M+NH4]+ 146.11754 143.3
[M+K]+ 167.04688 136.5
[M+H-H2O]+ 111.08098 121.1
[M+HCOO]- 173.08192 150.2
[M+CH3COO]- 187.09757 176.4
[M+Na-2H]- 149.05839 134.4
[M]+ 128.08317 132.8
[M]- 128.08427 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