CID 172309

Flubanilate

Structural Information

Molecular Formula

C₁₄H₁₉F₃N₂O₂

SMILES

CCOC(=O)N(CCN(C)C)C1=CC=CC(=C1)C(F)(F)F

InChI

InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3

InChIKey

NBODAQXRWMHEBP-UHFFFAOYSA-N

Compound name

ethyl N-[2-(dimethylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 306
Patents: 304.13986 Da
Monoisotopic Mass: 3.0
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]+	305.147136	168.9
[M+Na]+	327.129078	174.4
[M-H]-	303.132584	170.9
[M+NH4]+	322.173683	184.6
[M+K]+	343.103018	174.1
[M+H-H2O]+	287.137120	158.8
[M+HCOO]-	349.138061	189.7
[M+CH3COO]-	363.153711	214.8
[M+Na-2H]-	325.114526	170.5
[M]+	304.13931142	169.2
[M]-	304.14040858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe