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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.075356	162.8
[M+Na]+	323.057298	166.7
[M-H]-	299.060804	170.2
[M+NH4]+	318.101903	176.4
[M+K]+	339.031238	157.8
[M+H-H2O]+	283.065340	158.1
[M+HCOO]-	345.066281	186.4
[M+CH3COO]-	359.081931	202.3
[M+Na-2H]-	321.042746	169.5
[M]+	300.06753142	159.9
[M]-	300.06862858	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.