CID 3060171

77796-14-6

Structural Information

Molecular Formula
C24H19F2N3
SMILES
C1CC2=NN=C(N2C3=C(C1C4=CC=C(C=C4)F)C=CC(=C3)F)CC5=CC=CC=C5
InChI
InChI=1S/C24H19F2N3/c25-18-8-6-17(7-9-18)20-12-13-23-27-28-24(14-16-4-2-1-3-5-16)29(23)22-15-19(26)10-11-21(20)22/h1-11,15,20H,12-14H2
InChIKey
SKMSJYQFUZGGJN-UHFFFAOYSA-N
Compound name
1-benzyl-9-fluoro-6-(4-fluorophenyl)-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

387.1547 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16198 193.8
[M+Na]+ 410.14392 203.3
[M-H]- 386.14742 200.4
[M+NH4]+ 405.18852 204.4
[M+K]+ 426.11786 197.5
[M+H-H2O]+ 370.15196 181.4
[M+HCOO]- 432.15290 208.4
[M+CH3COO]- 446.16855 202.4
[M+Na-2H]- 408.12937 195.0
[M]+ 387.15415 189.2
[M]- 387.15525 189.2
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