CID 5735477

4-nitrobenzaldehyde n-methylthiosemicarbazone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

literature stripe

Patent stripe

patents stripe