CID 16770363

4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C12H16F3N3
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)N)C(F)(F)F
InChI
InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)9-2-3-11(16)10(8-9)12(13,14)15/h2-3,8H,4-7,16H2,1H3
InChIKey
ILGSVUPRBCGGLF-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

259.12964 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13692 159.1
[M+Na]+ 282.11886 166.2
[M-H]- 258.12236 158.3
[M+NH4]+ 277.16346 172.8
[M+K]+ 298.09280 161.6
[M+H-H2O]+ 242.12690 148.1
[M+HCOO]- 304.12784 172.6
[M+CH3COO]- 318.14349 198.0
[M+Na-2H]- 280.10431 161.2
[M]+ 259.12909 149.6
[M]- 259.13019 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe