CID 387034

Nsc680354

Structural Information

Molecular Formula
C14H16F3N3O3
SMILES
CC(C(=O)NC1=CC=C(C=C1)C(F)(F)F)C(=O)NC(C)C(=O)N
InChI
InChI=1S/C14H16F3N3O3/c1-7(12(22)19-8(2)11(18)21)13(23)20-10-5-3-9(4-6-10)14(15,16)17/h3-8H,1-2H3,(H2,18,21)(H,19,22)(H,20,23)
InChIKey
SKDIJEZBZPZEFI-UHFFFAOYSA-N
Compound name
N-(1-amino-1-oxopropan-2-yl)-2-methyl-N'-[4-(trifluoromethyl)phenyl]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12166 172.6
[M+Na]+ 354.10360 176.3
[M-H]- 330.10710 171.4
[M+NH4]+ 349.14820 184.7
[M+K]+ 370.07754 174.9
[M+H-H2O]+ 314.11164 162.9
[M+HCOO]- 376.11258 189.5
[M+CH3COO]- 390.12823 216.8
[M+Na-2H]- 352.08905 170.5
[M]+ 331.11383 166.1
[M]- 331.11493 166.1
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.