CID 362796

3-chloroglutamic acid

Structural Information

Molecular Formula

C₅H₈ClNO₄

SMILES

C(C(C(C(=O)O)N)Cl)C(=O)O

InChI

InChI=1S/C5H8ClNO4/c6-2(1-3(8)9)4(7)5(10)11/h2,4H,1,7H2,(H,8,9)(H,10,11)

InChIKey

QAAAJCNONHZRTG-UHFFFAOYSA-N

Compound name

2-amino-3-chloropentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 181.01419 Da
Monoisotopic Mass: -3.2
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]+	182.02147	133.7
[M+Na]+	204.00341	140.0
[M-H]-	180.00691	131.0
[M+NH4]+	199.04801	152.2
[M+K]+	219.97735	138.3
[M+H-H2O]+	164.01145	130.4
[M+HCOO]-	226.01239	148.3
[M+CH3COO]-	240.02804	177.1
[M+Na-2H]-	201.98886	134.1
[M]+	181.01364	132.7
[M]-	181.01474	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe