CID 759461

5264-77-7

Structural Information

Molecular Formula

C₈H₅ClN₂O₂S

SMILES

CC1=NC2=CC(=C(C=C2S1)[N+](=O)[O-])Cl

InChI

InChI=1S/C8H5ClN2O2S/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3

InChIKey

HCIFTTCECGSAPA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 12
Patents: 227.97603 Da
Monoisotopic Mass: 3.2
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]+	228.983306	142.4
[M+Na]+	250.965248	154.2
[M-H]-	226.968754	147.1
[M+NH4]+	246.009853	163.2
[M+K]+	266.939188	145.8
[M+H-H2O]+	210.973290	142.4
[M+HCOO]-	272.974231	159.2
[M+CH3COO]-	286.989881	180.5
[M+Na-2H]-	248.950696	148.3
[M]+	227.97548142	147.0
[M]-	227.97657858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe