CID 9604773

2-nitrobenzaldehyde n-phenylthiosemicarbazone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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 162.8
[M+Na]+ 323.05730 166.7
[M-H]- 299.06080 170.2
[M+NH4]+ 318.10190 176.4
[M+K]+ 339.03124 157.8
[M+H-H2O]+ 283.06534 158.1
[M+HCOO]- 345.06628 186.4
[M+CH3COO]- 359.08193 202.3
[M+Na-2H]- 321.04275 169.5
[M]+ 300.06753 159.9
[M]- 300.06863 159.9
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.