CID 104677

2-nitro-4-thiocyanatoaniline

Structural Information

Molecular Formula

C₇H₅N₃O₂S

SMILES

C1=CC(=C(C=C1SC#N)[N+](=O)[O-])N

InChI

InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

InChIKey

QUWHIBBGKKRYFW-UHFFFAOYSA-N

Compound name

(4-amino-3-nitrophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 195.01025 Da
Monoisotopic Mass: 1.8
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]+	196.01753	134.3
[M+Na]+	217.99947	145.7
[M+NH4]+	213.04407	139.3
[M+K]+	233.97341	138.2
[M-H]-	194.00297	130.7
[M+Na-2H]-	215.98492	137.9
[M]+	195.00970	134.3
[M]-	195.01080	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe