CID 46838908

694499-26-8

Structural Information

Molecular Formula

C₁₃H₁₈F₃N₃

SMILES

CN1CCN(CC1)CC2=C(C=C(C=C2)N)C(F)(F)F

InChI

InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3

InChIKey

ZMWAZMYBMAAMAW-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 451
Patents: 273.1453 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]+	274.15258	163.6
[M+Na]+	296.13452	170.3
[M-H]-	272.13802	162.7
[M+NH4]+	291.17912	176.7
[M+K]+	312.10846	165.4
[M+H-H2O]+	256.14256	152.4
[M+HCOO]-	318.14350	176.8
[M+CH3COO]-	332.15915	201.0
[M+Na-2H]-	294.11997	165.1
[M]+	273.14475	154.5
[M]-	273.14585	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe