CID 5283323

2-heptenedial

Structural Information

Molecular Formula
C7H10O2
SMILES
C(C/C=C/C=O)CC=O
InChI
InChI=1S/C7H10O2/c8-6-4-2-1-3-5-7-9/h2,4,6-7H,1,3,5H2/b4-2+
InChIKey
UINBCLLBJYJCNK-DUXPYHPUSA-N
Compound name
(E)-hept-2-enedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

126.06808 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 124.5
[M+Na]+ 149.05730 132.4
[M-H]- 125.06080 124.8
[M+NH4]+ 144.10190 146.9
[M+K]+ 165.03124 131.1
[M+H-H2O]+ 109.06534 120.2
[M+HCOO]- 171.06628 149.2
[M+CH3COO]- 185.08193 170.8
[M+Na-2H]- 147.04275 131.4
[M]+ 126.06753 127.0
[M]- 126.06863 127.0
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