CID 1751298

428504-99-8

Structural Information

Molecular Formula
C16H18O5
SMILES
CCCCC1=CC(=O)OC2=C1C=CC(=C2C)OCC(=O)O
InChI
InChI=1S/C16H18O5/c1-3-4-5-11-8-15(19)21-16-10(2)13(7-6-12(11)16)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)
InChIKey
YVTVBWFDAIAGQJ-UHFFFAOYSA-N
Compound name
2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.11542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 163.8
[M+Na]+ 313.10464 172.8
[M-H]- 289.10814 168.2
[M+NH4]+ 308.14924 179.0
[M+K]+ 329.07858 170.9
[M+H-H2O]+ 273.11268 157.0
[M+HCOO]- 335.11362 183.8
[M+CH3COO]- 349.12927 201.9
[M+Na-2H]- 311.09009 168.1
[M]+ 290.11487 170.5
[M]- 290.11597 170.5
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

No patent data available for this compound.