CID 3059736

Brn 4528247

Structural Information

Molecular Formula
C18H15ClO4
SMILES
CC(C1=CC2=C(C=C1)OC(=O)C2C3=CC=C(C=C3)Cl)C(=O)OC
InChI
InChI=1S/C18H15ClO4/c1-10(17(20)22-2)12-5-8-15-14(9-12)16(18(21)23-15)11-3-6-13(19)7-4-11/h3-10,16H,1-2H3
InChIKey
PHUYDGHMGXMHBO-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-chlorophenyl)-2-oxo-3H-1-benzofuran-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0659 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07318 174.4
[M+Na]+ 353.05512 183.9
[M-H]- 329.05862 183.3
[M+NH4]+ 348.09972 190.9
[M+K]+ 369.02906 180.3
[M+H-H2O]+ 313.06316 168.6
[M+HCOO]- 375.06410 190.3
[M+CH3COO]- 389.07975 208.0
[M+Na-2H]- 351.04057 175.0
[M]+ 330.06535 180.6
[M]- 330.06645 180.6
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.