CID 668094

5470-48-4

Structural Information

Molecular Formula
C8H8N4O2S
SMILES
C1=CC(=CC=C1C=NNC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H3,9,11,15)
InChIKey
HSDCBIHJEGDMDO-UHFFFAOYSA-N
Compound name
[(4-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

8
Patents

224.0368 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.044076 142.0
[M+Na]+ 247.026018 147.3
[M-H]- 223.029524 146.4
[M+NH4]+ 242.070623 158.9
[M+K]+ 262.999958 140.0
[M+H-H2O]+ 207.034060 139.0
[M+HCOO]- 269.035001 165.4
[M+CH3COO]- 283.050651 188.4
[M+Na-2H]- 245.011466 147.7
[M]+ 224.03625142 138.5
[M]- 224.03734858 138.5
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

No patent data available for this compound.