CID 200815

2-nitrophenylthiocyanate

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

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

InChI

InChI=1S/C7H4N2O2S/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H

InChIKey

BHFBHNGCLGLPJE-UHFFFAOYSA-N

Compound name

(2-nitrophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 179.99934 Da
Monoisotopic Mass: 2.3
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]+	181.006616	142.4
[M+Na]+	202.988558	152.3
[M-H]-	178.992064	146.5
[M+NH4]+	198.033163	160.1
[M+K]+	218.962498	146.0
[M+H-H2O]+	162.996600	134.3
[M+HCOO]-	224.997541	159.6
[M+CH3COO]-	239.013191	186.0
[M+Na-2H]-	200.974006	147.4
[M]+	179.99879142	137.4
[M]-	179.99988858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe