CID 142404

5-chloro-2,4-dimethoxyphenyl isothiocyanate

Structural Information

Molecular Formula

C₉H₈ClNO₂S

SMILES

COC1=CC(=C(C=C1N=C=S)Cl)OC

InChI

InChI=1S/C9H8ClNO2S/c1-12-8-4-9(13-2)7(11-5-14)3-6(8)10/h3-4H,1-2H3

InChIKey

BXJOFCAXBGIDIR-UHFFFAOYSA-N

Compound name

1-chloro-5-isothiocyanato-2,4-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 228.99643 Da
Monoisotopic Mass: 3.9
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]+	230.00371	143.7
[M+Na]+	251.98565	154.6
[M-H]-	227.98915	149.8
[M+NH4]+	247.03025	164.3
[M+K]+	267.95959	150.5
[M+H-H2O]+	211.99369	138.7
[M+HCOO]-	273.99463	161.6
[M+CH3COO]-	288.01028	191.4
[M+Na-2H]-	249.97110	147.0
[M]+	228.99588	151.2
[M]-	228.99698	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe