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

15
Patents

259.12964 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.136916 159.1
[M+Na]+ 282.118858 166.2
[M-H]- 258.122364 158.3
[M+NH4]+ 277.163463 172.8
[M+K]+ 298.092798 161.6
[M+H-H2O]+ 242.126900 148.1
[M+HCOO]- 304.127841 172.6
[M+CH3COO]- 318.143491 198.0
[M+Na-2H]- 280.104306 161.2
[M]+ 259.12909142 149.6
[M]- 259.13018858 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