CID 2795997

Maybridge1_000451

Structural Information

Molecular Formula

C₁₂H₁₁F₃N₄O₂

SMILES

C1=COC(=C1)C(=O)NCCNC2=NC=CC(=N2)C(F)(F)F

InChI

InChI=1S/C12H11F3N4O2/c13-12(14,15)9-3-4-17-11(19-9)18-6-5-16-10(20)8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)

InChIKey

NTGBARSKCYYAHY-UHFFFAOYSA-N

Compound name

N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]furan-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 300.0834 Da
Monoisotopic Mass: 1.8
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]+	301.090676	162.2
[M+Na]+	323.072618	169.3
[M-H]-	299.076124	163.3
[M+NH4]+	318.117223	174.1
[M+K]+	339.046558	166.6
[M+H-H2O]+	283.080660	150.7
[M+HCOO]-	345.081601	181.4
[M+CH3COO]-	359.097251	203.7
[M+Na-2H]-	321.058066	167.8
[M]+	300.08285142	159.4
[M]-	300.08394858	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.