CID 98436

6776-48-3

Structural Information

Molecular Formula

C₁₀H₉ClF₃NO₂

SMILES

C1=CC=C(C=C1)COC(=O)NC(C(F)(F)F)Cl

InChI

InChI=1S/C10H9ClF3NO2/c11-8(10(12,13)14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)

InChIKey

MGDUFVWEIZNPGG-UHFFFAOYSA-N

Compound name

benzyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.0274 Da
Monoisotopic Mass: 3.3
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]+	268.034676	151.2
[M+Na]+	290.016618	158.7
[M-H]-	266.020124	150.7
[M+NH4]+	285.061223	168.1
[M+K]+	305.990558	154.9
[M+H-H2O]+	250.024660	143.4
[M+HCOO]-	312.025601	166.0
[M+CH3COO]-	326.041251	194.3
[M+Na-2H]-	288.002066	155.3
[M]+	267.02685142	149.6
[M]-	267.02794858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.