CID 42853

58842-20-9

Structural Information

Molecular Formula

C₅H₈N₂O₂S

SMILES

C1CNC(=C[N+](=O)[O-])SC1

InChI

InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2

InChIKey

LZTIMERBDGGAJD-UHFFFAOYSA-N

Compound name

2-(nitromethylidene)-1,3-thiazinane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 14433
Patents: 160.03065 Da
Monoisotopic Mass: 1.2
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]+	161.03793	129.5
[M+Na]+	183.01987	134.2
[M-H]-	159.02337	129.8
[M+NH4]+	178.06447	147.5
[M+K]+	198.99381	127.6
[M+H-H2O]+	143.02791	128.1
[M+HCOO]-	205.02885	144.3
[M+CH3COO]-	219.04450	163.7
[M+Na-2H]-	181.00532	134.2
[M]+	160.03010	122.1
[M]-	160.03120	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe