CID 3835583

66357-40-2

Structural Information

Molecular Formula

C₄H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h3,5H,1-2H2

InChIKey

IDEZECZCLMOIJN-UHFFFAOYSA-N

Compound name

2-(nitromethylidene)-1,3-thiazolidine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 84
Patents: 146.015 Da
Monoisotopic Mass: 0.8
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]+	147.02228	127.5
[M+Na]+	169.00422	133.9
[M-H]-	145.00772	128.4
[M+NH4]+	164.04882	148.1
[M+K]+	184.97816	127.7
[M+H-H2O]+	129.01226	126.6
[M+HCOO]-	191.01320	144.8
[M+CH3COO]-	205.02885	160.4
[M+Na-2H]-	166.98967	131.4
[M]+	146.01445	121.9
[M]-	146.01555	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe