CID 8776

Nithiazide

Structural Information

Molecular Formula
C6H8N4O3S
SMILES
CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-]
InChI
InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)
InChIKey
FQSUTLQHSDLLAN-UHFFFAOYSA-N
Compound name
1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

393
Patents

216.03171 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.038986 140.6
[M+Na]+ 239.020928 146.8
[M-H]- 215.024434 143.4
[M+NH4]+ 234.065533 158.4
[M+K]+ 254.994868 141.0
[M+H-H2O]+ 199.028970 138.0
[M+HCOO]- 261.029911 162.5
[M+CH3COO]- 275.045561 181.2
[M+Na-2H]- 237.006376 145.9
[M]+ 216.03116142 139.5
[M]- 216.03225858 139.5
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