CID 78063

4357-96-4

Structural Information

Molecular Formula

C₈H₉N₃O₂S

SMILES

C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-]

InChI

InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)

InChIKey

YNTWTDHRYRBPOL-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 40
Patents: 211.04155 Da
Monoisotopic Mass: 1.5
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]+	212.04883	139.8
[M+Na]+	234.03077	150.0
[M+NH4]+	229.07537	147.6
[M+K]+	250.00471	145.8
[M-H]-	210.03427	143.6
[M+Na-2H]-	232.01622	145.3
[M]+	211.04100	142.4
[M]-	211.04210	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe