CID 707014

180179-68-4

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₄

SMILES

CC(C)C[C@@H](C(=O)O)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C16H16ClNO4/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/t11-/m0/s1

InChIKey

FOQCZPYGTIULFZ-NSHDSACASA-N

Compound name

(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.07678 Da
Monoisotopic Mass: 3.8
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]+	322.084056	168.9
[M+Na]+	344.065998	176.5
[M-H]-	320.069504	172.2
[M+NH4]+	339.110603	184.3
[M+K]+	360.039938	172.1
[M+H-H2O]+	304.074040	163.8
[M+HCOO]-	366.074981	183.0
[M+CH3COO]-	380.090631	209.9
[M+Na-2H]-	342.051446	169.1
[M]+	321.07623142	171.8
[M]-	321.07732858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.