CID 483757

Chembl144118

Structural Information

Molecular Formula
C17H13ClO4
SMILES
C1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H13ClO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
InChIKey
AQMCKLUWKCGSIX-UHFFFAOYSA-N
Compound name
4-[3-[(4-chlorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.05023 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05751 167.6
[M+Na]+ 339.03945 174.9
[M-H]- 315.04295 173.0
[M+NH4]+ 334.08405 181.8
[M+K]+ 355.01339 169.8
[M+H-H2O]+ 299.04749 161.1
[M+HCOO]- 361.04843 183.5
[M+CH3COO]- 375.06408 202.9
[M+Na-2H]- 337.02490 168.5
[M]+ 316.04968 170.9
[M]- 316.05078 170.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.