CID 24703431

1354950-89-2

Structural Information

Molecular Formula

C₁₂H₁₀F₃N₃

SMILES

C1=CC(=CC=C1N)NC2=NC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C12H10F3N3/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2,(H,17,18)

InChIKey

NEVVRQKTVWEESL-UHFFFAOYSA-N

Compound name

4-N-[5-(trifluoromethyl)-2-pyridinyl]benzene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.08269 Da
Monoisotopic Mass: 2.9
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]+	254.089966	152.2
[M+Na]+	276.071908	160.7
[M-H]-	252.075414	153.7
[M+NH4]+	271.116513	167.1
[M+K]+	292.045848	155.5
[M+H-H2O]+	236.079950	141.7
[M+HCOO]-	298.080891	172.6
[M+CH3COO]-	312.096541	198.0
[M+Na-2H]-	274.057356	158.7
[M]+	253.08214142	145.6
[M]-	253.08323858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe