CID 35862

31666-17-8

Structural Information

Molecular Formula

C₁₀H₉N₃O₃S

SMILES

CSC(C#N)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9H,1H3,(H,12,14)

InChIKey

WHRSLRUGPLZANB-UHFFFAOYSA-N

Compound name

N-[cyano(methylsulfanyl)methyl]-4-nitrobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.03647 Da
Monoisotopic Mass: 1.6
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]+	252.04375	149.1
[M+Na]+	274.02569	158.8
[M+NH4]+	269.07029	152.8
[M+K]+	289.99963	152.1
[M-H]-	250.02919	144.5
[M+Na-2H]-	272.01114	151.5
[M]+	251.03592	148.4
[M]-	251.03702	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.