CID 3959463

79925-03-4

Structural Information

Molecular Formula

C₇H₈N₄O₂S

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])NC(=S)NN

InChI

InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-2-1-3-6(4-5)11(12)13/h1-4H,8H2,(H2,9,10,14)

InChIKey

XGLWDVPGYUSGCU-UHFFFAOYSA-N

Compound name

1-amino-3-(3-nitrophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 212.0368 Da
Monoisotopic Mass: 1.2
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]+	213.04408	137.2
[M+Na]+	235.02602	142.2
[M-H]-	211.02952	140.2
[M+NH4]+	230.07062	153.9
[M+K]+	250.99996	134.8
[M+H-H2O]+	195.03406	134.6
[M+HCOO]-	257.03500	159.2
[M+CH3COO]-	271.05065	183.7
[M+Na-2H]-	233.01147	143.0
[M]+	212.03625	132.2
[M]-	212.03735	132.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.