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

45
Patents

287.12454 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.13182 165.4
[M+Na]+ 310.11376 172.1
[M-H]- 286.11726 164.7
[M+NH4]+ 305.15836 177.8
[M+K]+ 326.08770 167.7
[M+H-H2O]+ 270.12180 154.4
[M+HCOO]- 332.12274 178.1
[M+CH3COO]- 346.13839 202.5
[M+Na-2H]- 308.09921 165.9
[M]+ 287.12399 156.4
[M]- 287.12509 156.4
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