CID 3059733

Brn 4519351

Structural Information

Molecular Formula
C17H13ClO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OC(=O)C2C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClO4/c1-21-15(19)9-10-2-7-14-13(8-10)16(17(20)22-14)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3
InChIKey
RDNIOHBRPWEZIF-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-chlorophenyl)-2-oxo-3H-1-benzofuran-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.05023 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05751 170.0
[M+Na]+ 339.03945 180.3
[M-H]- 315.04295 178.9
[M+NH4]+ 334.08405 187.2
[M+K]+ 355.01339 176.3
[M+H-H2O]+ 299.04749 164.1
[M+HCOO]- 361.04843 187.2
[M+CH3COO]- 375.06408 204.2
[M+Na-2H]- 337.02490 172.3
[M]+ 316.04968 176.4
[M]- 316.05078 176.4
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.