CID 2760213

72602-73-4

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₂S

SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H11N3O2S/c17-16(18)12-9-5-4-8-11(12)15-13(19)14-10-6-2-1-3-7-10/h1-9H,(H2,14,15,19)

InChIKey

YNLDZXYYXGYXNA-UHFFFAOYSA-N

Compound name

1-(2-nitrophenyl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 273.0572 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]+	274.06448	155.3
[M+Na]+	296.04642	167.7
[M+NH4]+	291.09102	163.7
[M+K]+	312.02036	161.7
[M-H]-	272.04992	161.9
[M+Na-2H]-	294.03187	164.3
[M]+	273.05665	159.2
[M]-	273.05775	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe