CID 3075254

173469-70-0

Structural Information

Molecular Formula
C16H18O4
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)C)C)C(=O)OC
InChI
InChI=1S/C16H18O4/c1-5-12(16(18)19-4)11-6-7-14-13(8-11)15(17)9(2)10(3)20-14/h6-8,12H,5H2,1-4H3
InChIKey
XTKBVMBADBILKW-UHFFFAOYSA-N
Compound name
methyl 2-(2,3-dimethyl-4-oxochromen-6-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.127776 160.0
[M+Na]+ 297.109718 169.5
[M-H]- 273.113224 166.0
[M+NH4]+ 292.154323 176.8
[M+K]+ 313.083658 168.4
[M+H-H2O]+ 257.117760 153.6
[M+HCOO]- 319.118701 180.4
[M+CH3COO]- 333.134351 202.4
[M+Na-2H]- 295.095166 163.6
[M]+ 274.11995142 166.5
[M]- 274.12104858 166.5
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.