CID 198775

Tr1jki95rb

Structural Information

Molecular Formula

C₁₄H₉ClN₂O₂S

SMILES

C1=CC=C2C(=C1)C(=C(S2)[N+](=O)[O-])NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C14H9ClN2O2S/c15-9-4-3-5-10(8-9)16-13-11-6-1-2-7-12(11)20-14(13)17(18)19/h1-8,16H

InChIKey

ZAPVZLLIRVCEGH-UHFFFAOYSA-N

Compound name

N-(3-chlorophenyl)-2-nitro-1-benzothiophen-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.00732 Da
Monoisotopic Mass: 5.8
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]+	305.014596	164.2
[M+Na]+	326.996538	173.6
[M-H]-	303.000044	172.6
[M+NH4]+	322.041143	182.3
[M+K]+	342.970478	163.2
[M+H-H2O]+	287.004580	162.8
[M+HCOO]-	349.005521	182.7
[M+CH3COO]-	363.021171	196.4
[M+Na-2H]-	324.981986	170.1
[M]+	304.00677142	167.7
[M]-	304.00786858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe