CID 10954205

Ethyl 2-methyl-3-oxohept-6-enoate

Structural Information

Molecular Formula
C10H16O3
SMILES
CCOC(=O)C(C)C(=O)CCC=C
InChI
InChI=1S/C10H16O3/c1-4-6-7-9(11)8(3)10(12)13-5-2/h4,8H,1,5-7H2,2-3H3
InChIKey
FOHQSBOCWOGKPU-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-3-oxohept-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

184.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11722 142.1
[M+Na]+ 207.09916 148.0
[M-H]- 183.10266 142.0
[M+NH4]+ 202.14376 161.9
[M+K]+ 223.07310 147.7
[M+H-H2O]+ 167.10720 137.1
[M+HCOO]- 229.10814 163.0
[M+CH3COO]- 243.12379 184.3
[M+Na-2H]- 205.08461 143.5
[M]+ 184.10939 145.2
[M]- 184.11049 145.2
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