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: 7
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]+	228.98331	140.4
[M+Na]+	250.96525	155.9
[M+NH4]+	246.00985	150.3
[M+K]+	266.93919	151.0
[M-H]-	226.96875	144.2
[M+Na-2H]-	248.95070	146.9
[M]+	227.97548	144.4
[M]-	227.97658	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe