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

2
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

literature stripe

Patent stripe

patents stripe