CID 3060170

77796-13-5

Structural Information

Molecular Formula
C23H17F2N3
SMILES
C1CC2=NN=C(N2C3=C(C1C4=CC=C(C=C4)F)C=CC(=C3)F)C5=CC=CC=C5
InChI
InChI=1S/C23H17F2N3/c24-17-8-6-15(7-9-17)19-12-13-22-26-27-23(16-4-2-1-3-5-16)28(22)21-14-18(25)10-11-20(19)21/h1-11,14,19H,12-13H2
InChIKey
DQGNKQABFIIAHK-UHFFFAOYSA-N
Compound name
9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13907 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14635 189.4
[M+Na]+ 396.12829 199.4
[M-H]- 372.13179 196.2
[M+NH4]+ 391.17289 200.6
[M+K]+ 412.10223 193.8
[M+H-H2O]+ 356.13633 177.3
[M+HCOO]- 418.13727 204.4
[M+CH3COO]- 432.15292 198.5
[M+Na-2H]- 394.11374 191.2
[M]+ 373.13852 184.6
[M]- 373.13962 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe