CID 387035

Nsc680355

Structural Information

Molecular Formula
C15H18F3N3O3
SMILES
CC(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)C(=O)NC(C)C(=O)N
InChI
InChI=1S/C15H18F3N3O3/c1-8(14(24)21-9(2)12(19)22)13(23)20-7-10-3-5-11(6-4-10)15(16,17)18/h3-6,8-9H,7H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)
InChIKey
PWQDVQQFBWUDTL-UHFFFAOYSA-N
Compound name
N-(1-amino-1-oxopropan-2-yl)-2-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.13004 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13732 177.2
[M+Na]+ 368.11926 180.5
[M-H]- 344.12276 175.9
[M+NH4]+ 363.16386 188.7
[M+K]+ 384.09320 178.9
[M+H-H2O]+ 328.12730 167.4
[M+HCOO]- 390.12824 193.7
[M+CH3COO]- 404.14389 219.8
[M+Na-2H]- 366.10471 174.6
[M]+ 345.12949 171.1
[M]- 345.13059 171.1
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.