CID 3516353

2',5'-dichloroglutaranilic acid

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₃

SMILES

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

InChI

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

InChIKey

KIPNDJFJDZZAPU-UHFFFAOYSA-N

Compound name

5-(2,5-dichloroanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 275.0116 Da
Monoisotopic Mass: 2.0
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]+	276.018876	155.2
[M+Na]+	298.000818	163.5
[M-H]-	274.004324	157.2
[M+NH4]+	293.045423	172.0
[M+K]+	313.974758	158.1
[M+H-H2O]+	258.008860	151.3
[M+HCOO]-	320.009801	168.3
[M+CH3COO]-	334.025451	195.8
[M+Na-2H]-	295.986266	157.3
[M]+	275.01105142	158.9
[M]-	275.01214858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe