CID 100536

67026-79-3

Structural Information

Molecular Formula
C13H17F3N4O
SMILES
CCC(C)(C)N=C(NC1=CN=CC=C1)NC(=O)C(F)(F)F
InChI
InChI=1S/C13H17F3N4O/c1-4-12(2,3)20-11(19-10(21)13(14,15)16)18-9-6-5-7-17-8-9/h5-8H,4H2,1-3H3,(H2,18,19,20,21)
InChIKey
FDOOCOKBXHBFCR-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-N-[N'-(2-methylbutan-2-yl)-N-pyridin-3-ylcarbamimidoyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.13544 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14272 165.4
[M+Na]+ 325.12466 170.0
[M+NH4]+ 320.16926 168.3
[M+K]+ 341.09860 167.1
[M-H]- 301.12816 161.5
[M+Na-2H]- 323.11011 168.2
[M]+ 302.13489 164.3
[M]- 302.13599 164.3
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

No patent data available for this compound.