CID 5363206

(e)-hept-3-enyl acetate

Structural Information

Molecular Formula
C9H16O2
SMILES
CCC/C=C/CCOC(=O)C
InChI
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKey
AAYIYWGTGAUKQY-AATRIKPKSA-N
Compound name
[(E)-hept-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

118
Patents

156.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 136.2
[M+Na]+ 179.104258 142.8
[M-H]- 155.107764 136.2
[M+NH4]+ 174.148863 157.5
[M+K]+ 195.078198 142.0
[M+H-H2O]+ 139.112300 131.5
[M+HCOO]- 201.113241 159.0
[M+CH3COO]- 215.128891 177.9
[M+Na-2H]- 177.089706 140.6
[M]+ 156.11449142 139.4
[M]- 156.11558858 139.4
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