CID 7016421

Ns00127098

Structural Information

Molecular Formula

C₄H₆N₂O₂S

SMILES

C1CSC(=N1)C[N+](=O)[O-]

InChI

InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h1-3H2

InChIKey

YYWCUEJKOWKCMM-UHFFFAOYSA-N

Compound name

2-(nitromethyl)-4,5-dihydro-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 146.015 Da
Monoisotopic Mass: 0.3
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]+	147.022276	126.2
[M+Na]+	169.004218	133.7
[M-H]-	145.007724	128.9
[M+NH4]+	164.048823	147.6
[M+K]+	184.978158	128.9
[M+H-H2O]+	129.012260	124.9
[M+HCOO]-	191.013201	146.3
[M+CH3COO]-	205.028851	164.7
[M+Na-2H]-	166.989666	131.4
[M]+	146.01445142	124.6
[M]-	146.01554858	124.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe