CID 46737594

1017778-95-8

Structural Information

Molecular Formula

C₉H₁₀F₃NO

SMILES

COC1=CC=CC(=C1CN)C(F)(F)F

InChI

InChI=1S/C9H10F3NO/c1-14-8-4-2-3-7(6(8)5-13)9(10,11)12/h2-4H,5,13H2,1H3

InChIKey

CPYXGRVUWLCIHG-UHFFFAOYSA-N

Compound name

[2-methoxy-6-(trifluoromethyl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 205.07144 Da
Monoisotopic Mass: 1.6
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]+	206.07872	139.6
[M+Na]+	228.06066	148.7
[M-H]-	204.06416	139.4
[M+NH4]+	223.10526	158.6
[M+K]+	244.03460	146.0
[M+H-H2O]+	188.06870	131.6
[M+HCOO]-	250.06964	160.0
[M+CH3COO]-	264.08529	187.8
[M+Na-2H]-	226.04611	144.5
[M]+	205.07089	135.8
[M]-	205.07199	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe