CID 3033155

Nithiazine

Structural Information

Molecular Formula
C5H8N2O2S
SMILES
C1CN/C(=C\[N+](=O)[O-])/SC1
InChI
InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2/b5-4+
InChIKey
LZTIMERBDGGAJD-SNAWJCMRSA-N
Compound name
(2E)-2-(nitromethylidene)-1,3-thiazinane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

14751
Patents

160.03065 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.037926 129.5
[M+Na]+ 183.019868 134.2
[M-H]- 159.023374 129.8
[M+NH4]+ 178.064473 147.5
[M+K]+ 198.993808 127.6
[M+H-H2O]+ 143.027910 128.1
[M+HCOO]- 205.028851 144.3
[M+CH3COO]- 219.044501 163.7
[M+Na-2H]- 181.005316 134.2
[M]+ 160.03010142 122.1
[M]- 160.03119858 122.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe