CID 522431

71793-51-6

Structural Information

Molecular Formula

C₈H₆N₂O₃S

SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])N=C=S

InChI

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

InChIKey

QVOHAYVRNBCJDV-UHFFFAOYSA-N

Compound name

2-isothiocyanato-1-methoxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 210.00992 Da
Monoisotopic Mass: 3.6
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	140.2
[M+Na]+	232.99914	152.8
[M+NH4]+	228.04374	148.3
[M+K]+	248.97308	147.3
[M-H]-	209.00264	144.0
[M+Na-2H]-	230.98459	146.4
[M]+	210.00937	143.3
[M]-	210.01047	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe