CID 6905145

Chembl191686

Structural Information

Molecular Formula
C9H10N4O2S
SMILES
CNC(=S)N/N=C/C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H10N4O2S/c1-10-9(16)12-11-6-7-4-2-3-5-8(7)13(14)15/h2-6H,1H3,(H2,10,12,16)/b11-6+
InChIKey
HDWYUWITXRUKAT-IZZDOVSWSA-N
Compound name
1-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

238.05244 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05972 146.8
[M+Na]+ 261.04166 151.7
[M-H]- 237.04516 151.5
[M+NH4]+ 256.08626 163.5
[M+K]+ 277.01560 144.6
[M+H-H2O]+ 221.04970 143.6
[M+HCOO]- 283.05064 170.5
[M+CH3COO]- 297.06629 191.4
[M+Na-2H]- 259.02711 152.9
[M]+ 238.05189 144.5
[M]- 238.05299 144.5
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.