CID 2728334

Maybridge1_006717

Structural Information

Molecular Formula
C21H17F3N4O4
SMILES
C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)NCCNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C21H17F3N4O4/c22-21(23,24)14-8-9-17(18(13-14)28(30)31)25-11-12-26-19(29)16-7-4-10-27-20(16)32-15-5-2-1-3-6-15/h1-10,13,25H,11-12H2,(H,26,29)
InChIKey
FYOXZUYZIXAQKG-UHFFFAOYSA-N
Compound name
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-phenoxypyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

446.12018 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.127456 197.4
[M+Na]+ 469.109398 201.1
[M-H]- 445.112904 201.5
[M+NH4]+ 464.154003 202.5
[M+K]+ 485.083338 191.8
[M+H-H2O]+ 429.117440 188.0
[M+HCOO]- 491.118381 216.8
[M+CH3COO]- 505.134031 227.3
[M+Na-2H]- 467.094846 203.7
[M]+ 446.11963142 192.6
[M]- 446.12072858 192.6
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.