CID 68628858

4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula

C₁₃H₁₆F₃N₃O

SMILES

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

InChI

InChI=1S/C13H16F3N3O/c1-18-4-6-19(7-5-18)12(20)10-3-2-9(17)8-11(10)13(14,15)16/h2-3,8H,4-7,17H2,1H3

InChIKey

MFOSAHLGQDMTAV-UHFFFAOYSA-N

Compound name

[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 287.12454 Da
Monoisotopic Mass: 1.4
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]+	288.131816	165.4
[M+Na]+	310.113758	172.1
[M-H]-	286.117264	164.7
[M+NH4]+	305.158363	177.8
[M+K]+	326.087698	167.7
[M+H-H2O]+	270.121800	154.4
[M+HCOO]-	332.122741	178.1
[M+CH3COO]-	346.138391	202.5
[M+Na-2H]-	308.099206	165.9
[M]+	287.12399142	156.4
[M]-	287.12508858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe