CID 3841913

2,2,2-trifluoroethyl n-(3-chlorophenyl)carbamate

Structural Information

Molecular Formula

C₉H₇ClF₃NO₂

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)OCC(F)(F)F

InChI

InChI=1S/C9H7ClF3NO2/c10-6-2-1-3-7(4-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)

InChIKey

TYSCZMZABCQYNK-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl N-(3-chlorophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.01173 Da
Monoisotopic Mass: 3.7
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]+	254.019006	146.5
[M+Na]+	276.000948	155.5
[M-H]-	252.004454	146.5
[M+NH4]+	271.045553	164.3
[M+K]+	291.974888	151.5
[M+H-H2O]+	236.008990	139.0
[M+HCOO]-	298.009931	162.6
[M+CH3COO]-	312.025581	191.6
[M+Na-2H]-	273.986396	151.6
[M]+	253.01118142	145.5
[M]-	253.01227858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.