CID 762583

157101-38-7

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₃

SMILES

C1=CC(=C(C=C1NC(=O)CCCC(=O)O)Cl)Cl

InChI

InChI=1S/C11H11Cl2NO3/c12-8-5-4-7(6-9(8)13)14-10(15)2-1-3-11(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)

InChIKey

IBDMYGUEQMQTEN-UHFFFAOYSA-N

Compound name

5-(3,4-dichloroanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 3
Patents: 275.0116 Da
Monoisotopic Mass: 2.7
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]+	276.01888	155.2
[M+Na]+	298.00082	163.5
[M-H]-	274.00432	157.2
[M+NH4]+	293.04542	172.0
[M+K]+	313.97476	158.1
[M+H-H2O]+	258.00886	151.3
[M+HCOO]-	320.00980	168.3
[M+CH3COO]-	334.02545	195.8
[M+Na-2H]-	295.98627	157.3
[M]+	275.01105	158.9
[M]-	275.01215	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe