CID 93325

59607-71-5

Structural Information

Molecular Formula

C₈H₆N₂O₃S

SMILES

COC1=CC(=C(C=C1)SC#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O3S/c1-13-6-2-3-8(14-5-9)7(4-6)10(11)12/h2-4H,1H3

InChIKey

NZBABHFYCIWRBJ-UHFFFAOYSA-N

Compound name

(4-methoxy-2-nitrophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 210.00992 Da
Monoisotopic Mass: 2.4
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]+	211.01720	136.4
[M+Na]+	232.99914	148.6
[M+NH4]+	228.04374	141.4
[M+K]+	248.97308	140.8
[M-H]-	209.00264	132.3
[M+Na-2H]-	230.98459	140.1
[M]+	210.00937	136.5
[M]-	210.01047	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe