CID 6864430

4-nitrobenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C14H12N4O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O2S/c19-18(20)13-8-6-11(7-9-13)10-15-17-14(21)16-12-4-2-1-3-5-12/h1-10H,(H2,16,17,21)/b15-10+
InChIKey
OFVNKRMADPFPSJ-XNTDXEJSSA-N
Compound name
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07536 162.6
[M+Na]+ 323.05730 174.1
[M+NH4]+ 318.10190 170.3
[M+K]+ 339.03124 167.9
[M-H]- 299.06080 169.7
[M+Na-2H]- 321.04275 171.6
[M]+ 300.06753 166.4
[M]- 300.06863 166.4
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.