CID 2760234

1-(4-nitrophenyl)-2-thiourea

Structural Information

Molecular Formula

C₇H₇N₃O₂S

SMILES

C1=CC(=CC=C1NC(=S)N)[N+](=O)[O-]

InChI

InChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)

InChIKey

BLYAANPIHFKKMQ-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 212
Patents: 197.0259 Da
Monoisotopic Mass: 1.7
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]+	198.03318	135.5
[M+Na]+	220.01512	145.8
[M+NH4]+	215.05972	143.4
[M+K]+	235.98906	141.9
[M-H]-	196.01862	139.3
[M+Na-2H]-	218.00057	141.2
[M]+	197.02535	138.1
[M]-	197.02645	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe