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: 344
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]+	181.00662	132.3
[M+Na]+	202.98856	145.2
[M+NH4]+	198.03316	141.2
[M+K]+	218.96250	139.3
[M-H]-	178.99206	136.6
[M+Na-2H]-	200.97401	139.4
[M]+	179.99879	135.6
[M]-	179.99989	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe