CID 9859632

Av-101

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂O₃

SMILES

C1=CC(=C(C=C1Cl)N)C(=O)C[C@@H](C(=O)O)N

InChI

InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1

InChIKey

HQLHZNDJQSRKDT-QMMMGPOBSA-N

Compound name

(2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 681
Patents: 242.04582 Da
Monoisotopic Mass: -1.6
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]+	243.05310	151.1
[M+Na]+	265.03504	158.2
[M-H]-	241.03854	152.8
[M+NH4]+	260.07964	167.6
[M+K]+	281.00898	154.5
[M+H-H2O]+	225.04308	146.1
[M+HCOO]-	287.04402	168.2
[M+CH3COO]-	301.05967	194.1
[M+Na-2H]-	263.02049	151.1
[M]+	242.04527	149.9
[M]-	242.04637	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe