CID 693288

2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
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

literature stripe

Patent stripe

patents stripe