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 187.5
[M+Na]+ 409.08132 197.3
[M-H]- 385.08482 196.4
[M+NH4]+ 404.12592 200.0
[M+K]+ 425.05526 194.1
[M+H-H2O]+ 369.08936 179.7
[M+HCOO]- 431.09030 203.1
[M+CH3COO]- 445.10595 220.4
[M+Na-2H]- 407.06677 189.5
[M]+ 386.09155 197.2
[M]- 386.09265 197.2
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.