CID 3008046

2-methyl-4-nitrothiazole

Structural Information

Molecular Formula

C₄H₄N₂O₂S

SMILES

CC1=NC(=CS1)[N+](=O)[O-]

InChI

InChI=1S/C4H4N2O2S/c1-3-5-4(2-9-3)6(7)8/h2H,1H3

InChIKey

OSQRKWRDZCIPBL-UHFFFAOYSA-N

Compound name

2-methyl-4-nitro-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 143.99934 Da
Monoisotopic Mass: 1.5
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]+	145.00662	123.9
[M+Na]+	166.98856	133.3
[M-H]-	142.99206	127.4
[M+NH4]+	162.03316	145.8
[M+K]+	182.96250	128.1
[M+H-H2O]+	126.99660	122.9
[M+HCOO]-	188.99754	145.4
[M+CH3COO]-	203.01319	165.3
[M+Na-2H]-	164.97401	129.5
[M]+	143.99879	124.1
[M]-	143.99989	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe