CID 485414

90390-07-1

Structural Information

Molecular Formula

C₉H₁₀F₃N

SMILES

CNCC1=CC(=CC=C1)C(F)(F)F

InChI

InChI=1S/C9H10F3N/c1-13-6-7-3-2-4-8(5-7)9(10,11)12/h2-5,13H,6H2,1H3

InChIKey

JFLPPELZYKHKQZ-UHFFFAOYSA-N

Compound name

N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 358
Patents: 189.07654 Da
Monoisotopic Mass: 2.5
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]+	190.08382	136.0
[M+Na]+	212.06576	144.2
[M-H]-	188.06926	135.9
[M+NH4]+	207.11036	155.6
[M+K]+	228.03970	141.3
[M+H-H2O]+	172.07380	128.0
[M+HCOO]-	234.07474	156.8
[M+CH3COO]-	248.09039	185.3
[M+Na-2H]-	210.05121	142.6
[M]+	189.07599	131.4
[M]-	189.07709	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe