CID 74153

2-nitrothiazole

Structural Information

Molecular Formula

C₃H₂N₂O₂S

SMILES

C1=CSC(=N1)[N+](=O)[O-]

InChI

InChI=1S/C3H2N2O2S/c6-5(7)3-4-1-2-8-3/h1-2H

InChIKey

ALNUOSXDMYFQNQ-UHFFFAOYSA-N

Compound name

2-nitro-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1379
Patents: 129.9837 Da
Monoisotopic Mass: 1.1
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]+	130.990976	119.7
[M+Na]+	152.972918	128.7
[M-H]-	128.976424	123.0
[M+NH4]+	148.017523	141.9
[M+K]+	168.946858	123.8
[M+H-H2O]+	112.980960	118.7
[M+HCOO]-	174.981901	141.6
[M+CH3COO]-	188.997551	161.3
[M+Na-2H]-	150.958366	126.4
[M]+	129.98315142	119.2
[M]-	129.98424858	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe