CID 5364697

Methyl 3-octenoate

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCC/C=C/CC(=O)OC
InChI
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKey
HAGXFSMJELVHFJ-VOTSOKGWSA-N
Compound name
methyl (E)-oct-3-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

156.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.2
[M+Na]+ 179.10426 142.8
[M-H]- 155.10776 136.2
[M+NH4]+ 174.14886 157.5
[M+K]+ 195.07820 142.0
[M+H-H2O]+ 139.11230 131.5
[M+HCOO]- 201.11324 159.0
[M+CH3COO]- 215.12889 177.9
[M+Na-2H]- 177.08971 140.6
[M]+ 156.11449 139.4
[M]- 156.11559 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