CID 510736

3-chloro-4-[[3-(4-hydroxy-3,4-dioxo-butanoyl)phenoxy]methyl]benzoic acid

Structural Information

Molecular Formula
C18H13ClO7
SMILES
C1=CC(=CC(=C1)OCC2=C(C=C(C=C2)C(=O)O)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H13ClO7/c19-14-7-11(17(22)23)4-5-12(14)9-26-13-3-1-2-10(6-13)15(20)8-16(21)18(24)25/h1-7H,8-9H2,(H,22,23)(H,24,25)
InChIKey
RWVOISBCHVLZKA-UHFFFAOYSA-N
Compound name
4-[[3-(3-carboxy-3-oxopropanoyl)phenoxy]methyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.03497 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.04225 176.7
[M+Na]+ 399.02419 183.3
[M-H]- 375.02769 181.1
[M+NH4]+ 394.06879 187.5
[M+K]+ 414.99813 179.8
[M+H-H2O]+ 359.03223 170.2
[M+HCOO]- 421.03317 190.6
[M+CH3COO]- 435.04882 211.7
[M+Na-2H]- 397.00964 175.4
[M]+ 376.03442 182.1
[M]- 376.03552 182.1
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.