CID 3645780

2-chloro-5-hydroxyphenylglycine

Structural Information

Molecular Formula

C₈H₈ClNO₃

SMILES

C1=CC(=C(C=C1O)C(C(=O)O)N)Cl

InChI

InChI=1S/C8H8ClNO3/c9-6-2-1-4(11)3-5(6)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)

InChIKey

UNIDAFCQFPGYJJ-UHFFFAOYSA-N

Compound name

2-amino-2-(2-chloro-5-hydroxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 105
References: 330
Patents: 201.01927 Da
Monoisotopic Mass: -1.4
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]+	202.026546	138.2
[M+Na]+	224.008488	146.6
[M-H]-	200.011994	139.3
[M+NH4]+	219.053093	156.5
[M+K]+	239.982428	142.8
[M+H-H2O]+	184.016530	134.1
[M+HCOO]-	246.017471	154.9
[M+CH3COO]-	260.033121	180.8
[M+Na-2H]-	221.993936	140.9
[M]+	201.01872142	137.4
[M]-	201.01981858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe