CID 64822

13406-46-7

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₄

SMILES

C1=CC(=C(C=C1CC(C(=O)O)N)C(=O)O)Cl

InChI

InChI=1S/C10H10ClNO4/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,8H,4,12H2,(H,13,14)(H,15,16)

InChIKey

CZQFEVBWZSZLCJ-UHFFFAOYSA-N

Compound name

5-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.02983 Da
Monoisotopic Mass: -1.9
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]+	244.03711	148.5
[M+Na]+	266.01905	155.9
[M-H]-	242.02255	149.4
[M+NH4]+	261.06365	164.8
[M+K]+	281.99299	152.3
[M+H-H2O]+	226.02709	144.0
[M+HCOO]-	288.02803	164.0
[M+CH3COO]-	302.04368	189.2
[M+Na-2H]-	264.00450	149.0
[M]+	243.02928	148.6
[M]-	243.03038	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe