CID 115174

Ndhsa

Structural Information

Molecular Formula

C₁₀H₉Cl₂NO₄

SMILES

C1=C(C=C(C=C1Cl)Cl)NC(=O)CC(C(=O)O)O

InChI

InChI=1S/C10H9Cl2NO4/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)

InChIKey

XBHKNWDHVCOOIV-UHFFFAOYSA-N

Compound name

4-(3,5-dichloroanilino)-2-hydroxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 0
Patents: 276.99088 Da
Monoisotopic Mass: 1.8
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]+	277.998156	152.2
[M+Na]+	299.980098	160.1
[M-H]-	275.983604	153.2
[M+NH4]+	295.024703	168.1
[M+K]+	315.954038	155.4
[M+H-H2O]+	259.988140	148.9
[M+HCOO]-	321.989081	163.5
[M+CH3COO]-	336.004731	193.6
[M+Na-2H]-	297.965546	153.4
[M]+	276.99033142	154.6
[M]-	276.99142858	154.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.