CID 75476

2-chloro-6-nitrobenzothiazole

Structural Information

Molecular Formula

C₇H₃ClN₂O₂S

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)Cl

InChI

InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H

InChIKey

KUCSJGBXJBQHNI-UHFFFAOYSA-N

Compound name

2-chloro-6-nitro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 254
Patents: 213.96037 Da
Monoisotopic Mass: 3.4
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]+	214.96765	135.4
[M+Na]+	236.94959	150.8
[M+NH4]+	231.99419	145.4
[M+K]+	252.92353	145.9
[M-H]-	212.95309	139.1
[M+Na-2H]-	234.93504	142.3
[M]+	213.95982	139.3
[M]-	213.96092	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe