CID 3059739

Brn 4512854

Structural Information

Molecular Formula
C16H11ClO4
SMILES
C1=CC(=CC=C1C2C3=C(C=CC(=C3)CC(=O)O)OC2=O)Cl
InChI
InChI=1S/C16H11ClO4/c17-11-4-2-10(3-5-11)15-12-7-9(8-14(18)19)1-6-13(12)21-16(15)20/h1-7,15H,8H2,(H,18,19)
InChIKey
NPFYZVBHRISFCP-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2-oxo-3H-1-benzofuran-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.03458 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04186 165.1
[M+Na]+ 325.02380 175.3
[M-H]- 301.02730 172.9
[M+NH4]+ 320.06840 182.1
[M+K]+ 340.99774 170.8
[M+H-H2O]+ 285.03184 159.8
[M+HCOO]- 347.03278 181.2
[M+CH3COO]- 361.04843 199.5
[M+Na-2H]- 323.00925 167.6
[M]+ 302.03403 169.5
[M]- 302.03513 169.5
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.