CID 5362814

Cis-4-heptenal

Structural Information

Molecular Formula
C7H12O
SMILES
CC/C=C\CCC=O
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChIKey
VVGOCOMZRGWHPI-ARJAWSKDSA-N
Compound name
(Z)-hept-4-enal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

12
References

5433
Patents

112.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 123.1
[M+Na]+ 135.078028 130.6
[M-H]- 111.081534 123.4
[M+NH4]+ 130.122633 146.2
[M+K]+ 151.051968 129.6
[M+H-H2O]+ 95.086070 118.9
[M+HCOO]- 157.087011 147.3
[M+CH3COO]- 171.102661 169.8
[M+Na-2H]- 133.063476 129.9
[M]+ 112.08826142 124.8
[M]- 112.08935858 124.8
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