CID 19050

3-nitrophenyl isothiocyanate

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

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

InChI

InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H

InChIKey

OEZXLKSZOAWNJU-UHFFFAOYSA-N

Compound name

1-isothiocyanato-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 359
Patents: 179.99934 Da
Monoisotopic Mass: 3.3
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	132.3
[M+Na]+	202.988558	140.3
[M-H]-	178.992064	137.8
[M+NH4]+	198.033163	152.2
[M+K]+	218.962498	133.5
[M+H-H2O]+	162.996600	130.5
[M+HCOO]-	224.997541	155.9
[M+CH3COO]-	239.013191	176.3
[M+Na-2H]-	200.974006	139.2
[M]+	179.99879142	131.8
[M]-	179.99988858	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe