CID 23146122

Nbd-cocl

Structural Information

Molecular Formula

C₉H₇ClN₄O₄

SMILES

CN(CC(=O)Cl)C1=CC=C(C2=NON=C12)[N+](=O)[O-]

InChI

InChI=1S/C9H7ClN4O4/c1-13(4-7(10)15)5-2-3-6(14(16)17)9-8(5)11-18-12-9/h2-3H,4H2,1H3

InChIKey

BLKGIXBLRWZLKS-UHFFFAOYSA-N

Compound name

2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 29
Patents: 270.0156 Da
Monoisotopic Mass: 1.7
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]+	271.02288	150.1
[M+Na]+	293.00482	163.4
[M+NH4]+	288.04942	156.7
[M+K]+	308.97876	163.6
[M-H]-	269.00832	153.2
[M+Na-2H]-	290.99027	155.0
[M]+	270.01505	152.8
[M]-	270.01615	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe