CID 54779

N-nitrosothialdine

Structural Information

Molecular Formula

C₆H₁₂N₂OS₂

SMILES

CC1N(C(SC(S1)C)C)N=O

InChI

InChI=1S/C6H12N2OS2/c1-4-8(7-9)5(2)11-6(3)10-4/h4-6H,1-3H3

InChIKey

HAKZNKDZKQNRNW-UHFFFAOYSA-N

Compound name

2,4,6-trimethyl-5-nitroso-1,3,5-dithiazinane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 192.03911 Da
Monoisotopic Mass: 2.9
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]+	193.04639	136.0
[M+Na]+	215.02833	144.0
[M-H]-	191.03183	139.4
[M+NH4]+	210.07293	155.6
[M+K]+	231.00227	141.4
[M+H-H2O]+	175.03637	129.9
[M+HCOO]-	237.03731	147.4
[M+CH3COO]-	251.05296	186.7
[M+Na-2H]-	213.01378	136.1
[M]+	192.03856	136.9
[M]-	192.03966	136.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.