CID 3111530

5351-82-6

Structural Information

Molecular Formula

C₈H₈N₄O₃S

SMILES

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

InChI

InChI=1S/C8H8N4O3S/c9-8(16)11-10-4-5-3-6(12(14)15)1-2-7(5)13/h1-4,13H,(H3,9,11,16)

InChIKey

MJMFGGYKUSTJSO-UHFFFAOYSA-N

Compound name

[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 240.03171 Da
Monoisotopic Mass: 0.7
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]+	241.03899	144.6
[M+Na]+	263.02093	150.0
[M-H]-	239.02443	147.7
[M+NH4]+	258.06553	160.2
[M+K]+	278.99487	142.3
[M+H-H2O]+	223.02897	141.7
[M+HCOO]-	285.02991	166.6
[M+CH3COO]-	299.04556	189.1
[M+Na-2H]-	261.00638	149.5
[M]+	240.03116	140.9
[M]-	240.03226	140.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.