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 167.5
[M+Na]+ 325.12466 172.4
[M-H]- 301.12816 166.9
[M+NH4]+ 320.16926 180.9
[M+K]+ 341.09860 170.2
[M+H-H2O]+ 285.13270 157.2
[M+HCOO]- 347.13364 186.3
[M+CH3COO]- 361.14929 211.0
[M+Na-2H]- 323.11011 172.6
[M]+ 302.13489 162.7
[M]- 302.13599 162.7
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.