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]+ 217.03899 140.6
[M+Na]+ 239.02093 146.8
[M-H]- 215.02443 143.4
[M+NH4]+ 234.06553 158.4
[M+K]+ 254.99487 141.0
[M+H-H2O]+ 199.02897 138.0
[M+HCOO]- 261.02991 162.5
[M+CH3COO]- 275.04556 181.2
[M+Na-2H]- 237.00638 145.9
[M]+ 216.03116 139.5
[M]- 216.03226 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.