CID 2760234

(p-nitrophenyl)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

2
Annotation Hits: 1
References: 269
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]+	198.033176	135.3
[M+Na]+	220.015118	141.2
[M-H]-	196.018624	138.5
[M+NH4]+	215.059723	153.0
[M+K]+	235.989058	133.9
[M+H-H2O]+	180.023160	133.2
[M+HCOO]-	242.024101	156.5
[M+CH3COO]-	256.039751	179.3
[M+Na-2H]-	218.000566	140.4
[M]+	197.02535142	131.2
[M]-	197.02644858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe