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]+ 291.122696 163.8
[M+Na]+ 313.104638 172.8
[M-H]- 289.108144 168.2
[M+NH4]+ 308.149243 179.0
[M+K]+ 329.078578 170.9
[M+H-H2O]+ 273.112680 157.0
[M+HCOO]- 335.113621 183.8
[M+CH3COO]- 349.129271 201.9
[M+Na-2H]- 311.090086 168.1
[M]+ 290.11487142 170.5
[M]- 290.11596858 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.