CID 366066

Nsc634242

Structural Information

Molecular Formula
C16H20O4
SMILES
COC1=CC=CC=C1CC(C(=O)CCC=C)C(=O)OC
InChI
InChI=1S/C16H20O4/c1-4-5-9-14(17)13(16(18)20-3)11-12-8-6-7-10-15(12)19-2/h4,6-8,10,13H,1,5,9,11H2,2-3H3
InChIKey
YNNIALJISLMPGP-UHFFFAOYSA-N
Compound name
methyl 2-[(2-methoxyphenyl)methyl]-3-oxohept-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 164.6
[M+Na]+ 299.12539 169.9
[M-H]- 275.12889 167.5
[M+NH4]+ 294.16999 180.5
[M+K]+ 315.09933 168.2
[M+H-H2O]+ 259.13343 157.7
[M+HCOO]- 321.13437 185.3
[M+CH3COO]- 335.15002 200.9
[M+Na-2H]- 297.11084 164.8
[M]+ 276.13562 169.2
[M]- 276.13672 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.