CID 83306

4-nitrobenzyl thiocyanate

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey

NUMYTLIHYKESKM-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 54
Patents: 194.015 Da
Monoisotopic Mass: 2.6
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]+	195.02228	134.2
[M+Na]+	217.00422	146.6
[M+NH4]+	212.04882	139.7
[M+K]+	232.97816	138.1
[M-H]-	193.00772	130.6
[M+Na-2H]-	214.98967	138.5
[M]+	194.01445	134.5
[M]-	194.01555	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe