CID 54595439

4-(chloromethyl)-1-methoxy-2-[(trifluoromethyl)sulfanyl]benzene

Structural Information

Molecular Formula

C₉H₈ClF₃OS

SMILES

COC1=C(C=C(C=C1)CCl)SC(F)(F)F

InChI

InChI=1S/C9H8ClF3OS/c1-14-7-3-2-6(5-10)4-8(7)15-9(11,12)13/h2-4H,5H2,1H3

InChIKey

NLKIAAIGKSLCQZ-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.99365 Da
Monoisotopic Mass: 4.0
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]+	257.000926	144.8
[M+Na]+	278.982868	155.2
[M-H]-	254.986374	145.2
[M+NH4]+	274.027473	163.7
[M+K]+	294.956808	150.2
[M+H-H2O]+	238.990910	137.8
[M+HCOO]-	300.991851	155.1
[M+CH3COO]-	315.007501	191.2
[M+Na-2H]-	276.968316	146.9
[M]+	255.99310142	147.0
[M]-	255.99419858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.