CID 9567569

[(e)-(2-nitrothiazol-5-yl)methyleneamino]thiourea

Structural Information

Molecular Formula
C5H5N5O2S2
SMILES
C1=C(SC(=N1)[N+](=O)[O-])/C=N/NC(=S)N
InChI
InChI=1S/C5H5N5O2S2/c6-4(13)9-8-2-3-1-7-5(14-3)10(11)12/h1-2H,(H3,6,9,13)/b8-2+
InChIKey
LCDAEMAOGBKMMB-KRXBUXKQSA-N
Compound name
[(E)-(2-nitro-1,3-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.98846 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.99574 140.2
[M+Na]+ 253.97768 146.5
[M-H]- 229.98118 143.3
[M+NH4]+ 249.02228 157.3
[M+K]+ 269.95162 138.4
[M+H-H2O]+ 213.98572 136.9
[M+HCOO]- 275.98666 157.8
[M+CH3COO]- 290.00231 186.8
[M+Na-2H]- 251.96313 144.3
[M]+ 230.98791 136.9
[M]- 230.98901 136.9
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

No patent data available for this compound.