CID 3060172

77796-15-7

Structural Information

Molecular Formula
C22H16F2N4
SMILES
C1CC2=NN=C(N2C3=C(C1C4=CC=C(C=C4)F)C=CC(=C3)F)C5=CN=CC=C5
InChI
InChI=1S/C22H16F2N4/c23-16-5-3-14(4-6-16)18-9-10-21-26-27-22(15-2-1-11-25-13-15)28(21)20-12-17(24)7-8-19(18)20/h1-8,11-13,18H,9-10H2
InChIKey
LIOUWBIBAYQJIE-UHFFFAOYSA-N
Compound name
9-fluoro-6-(4-fluorophenyl)-1-pyridin-3-yl-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

374.1343 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14158 189.4
[M+Na]+ 397.12352 200.0
[M-H]- 373.12702 195.1
[M+NH4]+ 392.16812 199.3
[M+K]+ 413.09746 194.3
[M+H-H2O]+ 357.13156 176.0
[M+HCOO]- 419.13250 203.4
[M+CH3COO]- 433.14815 198.2
[M+Na-2H]- 395.10897 191.7
[M]+ 374.13375 184.8
[M]- 374.13485 184.8
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