CID 126735

Leflutrozole

Structural Information

Molecular Formula
C17H10FN5
SMILES
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)(N3C=NC=N3)F
InChI
InChI=1S/C17H10FN5/c18-17(23-12-21-11-22-23,15-5-1-13(9-19)2-6-15)16-7-3-14(10-20)4-8-16/h1-8,11-12H
InChIKey
PZDLRBUQYWMNBR-UHFFFAOYSA-N
Compound name
4-[(4-cyanophenyl)-fluoro-(1,2,4-triazol-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

43
Patents

303.092 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09928 176.2
[M+Na]+ 326.08122 185.5
[M-H]- 302.08472 176.5
[M+NH4]+ 321.12582 182.7
[M+K]+ 342.05516 178.0
[M+H-H2O]+ 286.08926 155.6
[M+HCOO]- 348.09020 184.2
[M+CH3COO]- 362.10585 180.7
[M+Na-2H]- 324.06667 176.6
[M]+ 303.09145 165.7
[M]- 303.09255 165.7
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