CID 14368499

120222-86-8

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)N=C=S)Cl

InChI

InChI=1S/C8H6ClNOS/c1-11-8-4-6(10-5-12)2-3-7(8)9/h2-4H,1H3

InChIKey

FMSOZGGQBYVYLS-UHFFFAOYSA-N

Compound name

1-chloro-4-isothiocyanato-2-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.98586 Da
Monoisotopic Mass: 4.1
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]+	199.99314	138.9
[M+Na]+	221.97508	152.9
[M+NH4]+	217.01968	148.6
[M+K]+	237.94902	143.0
[M-H]-	197.97858	142.4
[M+Na-2H]-	219.96053	146.2
[M]+	198.98531	142.7
[M]-	198.98641	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.