CID 3066933

1-piperazinecarboxamide, n-((methylamino)carbonyl)-4-(3-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C14H17F3N4O2
SMILES
CNC(=O)NC(=O)N1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C14H17F3N4O2/c1-18-12(22)19-13(23)21-7-5-20(6-8-21)11-4-2-3-10(9-11)14(15,16)17/h2-4,9H,5-8H2,1H3,(H2,18,19,22,23)
InChIKey
DKSFCNMOTRIIMD-UHFFFAOYSA-N
Compound name
N-(methylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.13037 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13765 174.2
[M+Na]+ 353.11959 178.7
[M-H]- 329.12309 173.6
[M+NH4]+ 348.16419 184.5
[M+K]+ 369.09353 175.2
[M+H-H2O]+ 313.12763 162.6
[M+HCOO]- 375.12857 187.8
[M+CH3COO]- 389.14422 210.2
[M+Na-2H]- 351.10504 175.7
[M]+ 330.12982 165.4
[M]- 330.13092 165.4
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

No patent data available for this compound.