CID 483756

Chembl145335

Structural Information

Molecular Formula

C₁₇H₁₃ClO₄

SMILES

C1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC(=CC=C2)Cl

InChI

InChI=1S/C17H13ClO4/c18-14-6-2-4-12(9-14)7-11-3-1-5-13(8-11)15(19)10-16(20)17(21)22/h1-6,8-9H,7,10H2,(H,21,22)

InChIKey

DHQMXAMIKFJKLY-UHFFFAOYSA-N

Compound name

4-[3-[(3-chlorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 316.05023 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe