CID 6433694

(2e)-4-hydroxy-2-heptenal

Structural Information

Molecular Formula
C7H12O2
SMILES
CCCC(/C=C/C=O)O
InChI
InChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h3,5-7,9H,2,4H2,1H3/b5-3+
InChIKey
AAIBHIYBGXKHAG-HWKANZROSA-N
Compound name
(E)-4-hydroxyhept-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

128.08372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 127.7
[M+Na]+ 151.07294 134.5
[M-H]- 127.07644 126.6
[M+NH4]+ 146.11754 149.2
[M+K]+ 167.04688 133.3
[M+H-H2O]+ 111.08098 123.5
[M+HCOO]- 173.08192 149.6
[M+CH3COO]- 187.09757 169.8
[M+Na-2H]- 149.05839 132.5
[M]+ 128.08317 128.2
[M]- 128.08427 128.2
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.