CID 3050971

Brn 2896609

Structural Information

Molecular Formula
C14H6F3N3O
SMILES
C1=CC(=CC=C1NC2=C(C(=C(C(=C2F)C#N)F)F)C#N)O
InChI
InChI=1S/C14H6F3N3O/c15-11-9(5-18)13(17)14(10(6-19)12(11)16)20-7-1-3-8(21)4-2-7/h1-4,20-21H
InChIKey
XBWYJDXXJPFFRJ-UHFFFAOYSA-N
Compound name
2,3,5-trifluoro-6-(4-hydroxyanilino)benzene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

289.0463 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05358 166.5
[M+Na]+ 312.03552 177.8
[M-H]- 288.03902 168.0
[M+NH4]+ 307.08012 176.1
[M+K]+ 328.00946 172.0
[M+H-H2O]+ 272.04356 149.4
[M+HCOO]- 334.04450 177.2
[M+CH3COO]- 348.06015 228.8
[M+Na-2H]- 310.02097 165.9
[M]+ 289.04575 155.7
[M]- 289.04685 155.7
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

patents stripe