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: 122
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	145.9
[M+Na]+	217.99947	155.4
[M-H]-	194.00297	149.5
[M+NH4]+	213.04407	162.6
[M+K]+	233.97341	149.0
[M+H-H2O]+	178.00751	137.5
[M+HCOO]-	240.00845	163.2
[M+CH3COO]-	254.02410	190.5
[M+Na-2H]-	215.98492	149.8
[M]+	195.00970	139.5
[M]-	195.01080	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe