CID 101068

3-chloro-2-nitroaniline

Structural Information

Molecular Formula

C₆H₅ClN₂O₂

SMILES

C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])N

InChI

InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2

InChIKey

YADOEPHJIBKBCN-UHFFFAOYSA-N

Compound name

3-chloro-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 723
Patents: 172.00395 Da
Monoisotopic Mass: 2.2
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]+	173.01123	128.3
[M+Na]+	194.99317	142.5
[M+NH4]+	190.03777	137.4
[M+K]+	210.96711	138.8
[M-H]-	170.99667	132.5
[M+Na-2H]-	192.97862	135.6
[M]+	172.00340	131.7
[M]-	172.00450	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe