CID 156201021

2566451-67-8

Structural Information

Molecular Formula

C₁₇H₁₄ClF₄NO₂S

SMILES

COC(=O)C1=CC=CC=C1CNC2=CC(=C(C=C2F)Cl)SCC(F)(F)F

InChI

InChI=1S/C17H14ClF4NO2S/c1-25-16(24)11-5-3-2-4-10(11)8-23-14-7-15(12(18)6-13(14)19)26-9-17(20,21)22/h2-7,23H,8-9H2,1H3

InChIKey

WITOTVAOHGMELX-UHFFFAOYSA-N

Compound name

methyl 2-[[4-chloro-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 407.037 Da
Monoisotopic Mass: 5.6
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]+	408.044276	184.7
[M+Na]+	430.026218	193.9
[M-H]-	406.029724	186.5
[M+NH4]+	425.070823	197.0
[M+K]+	446.000158	186.4
[M+H-H2O]+	390.034260	174.4
[M+HCOO]-	452.035201	193.2
[M+CH3COO]-	466.050851	221.6
[M+Na-2H]-	428.011666	183.3
[M]+	407.03645142	186.7
[M]-	407.03754858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe