CID 76251

2-methyl-5-nitrobenzothiazole

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

CC1=NC2=C(S1)C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2S/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3

InChIKey

VEWGTWPJKSPGCD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 189
Patents: 194.015 Da
Monoisotopic Mass: 2.6
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]+	195.02228	133.8
[M+Na]+	217.00422	148.2
[M+NH4]+	212.04882	143.5
[M+K]+	232.97816	144.1
[M-H]-	193.00772	137.5
[M+Na-2H]-	214.98967	140.5
[M]+	194.01445	137.3
[M]-	194.01555	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe