CID 3075260

173469-85-7

Structural Information

Molecular Formula
C21H19ClO5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)Cl)C(=O)OC
InChI
InChI=1S/C21H19ClO5/c1-4-15(21(24)26-3)13-7-10-17-16(11-13)18(23)20(25-2)19(27-17)12-5-8-14(22)9-6-12/h5-11,15H,4H2,1-3H3
InChIKey
SRXXFXJDSOTFQL-UHFFFAOYSA-N
Compound name
methyl 2-[2-(4-chlorophenyl)-3-methoxy-4-oxochromen-6-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0921 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09938 186.5
[M+Na]+ 409.08132 203.0
[M+NH4]+ 404.12592 193.8
[M+K]+ 425.05526 195.5
[M-H]- 385.08482 191.9
[M+Na-2H]- 407.06677 193.2
[M]+ 386.09155 190.9
[M]- 386.09265 190.9
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.