CID 373067

Nsc648899

Structural Information

Molecular Formula
C21H19ClO5
SMILES
CCOC(=O)C(C)(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClO5/c1-4-25-20(24)21(2,3)27-15-9-10-16-17(12-19(23)26-18(16)11-15)13-5-7-14(22)8-6-13/h5-12H,4H2,1-3H3
InChIKey
BMEKUDNQMFCMBR-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(4-chlorophenyl)-2-oxochromen-7-yl]oxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0921 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09938 188.2
[M+Na]+ 409.08132 197.8
[M-H]- 385.08482 197.0
[M+NH4]+ 404.12592 200.6
[M+K]+ 425.05526 194.5
[M+H-H2O]+ 369.08936 180.5
[M+HCOO]- 431.09030 203.1
[M+CH3COO]- 445.10595 218.6
[M+Na-2H]- 407.06677 193.0
[M]+ 386.09155 197.5
[M]- 386.09265 197.5
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.