CID 3060167

77796-10-2

Structural Information

Molecular Formula
C19H17F2N3
SMILES
CCC1=NN=C2N1C3=C(C=CC(=C3)F)C(CC2)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H17F2N3/c1-2-18-22-23-19-10-9-15(12-3-5-13(20)6-4-12)16-8-7-14(21)11-17(16)24(18)19/h3-8,11,15H,2,9-10H2,1H3
InChIKey
FUSFRZHBWVIELL-UHFFFAOYSA-N
Compound name
1-ethyl-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

325.13907 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14635 174.0
[M+Na]+ 348.12829 184.3
[M-H]- 324.13179 178.1
[M+NH4]+ 343.17289 187.8
[M+K]+ 364.10223 180.3
[M+H-H2O]+ 308.13633 163.1
[M+HCOO]- 370.13727 189.3
[M+CH3COO]- 384.15292 184.2
[M+Na-2H]- 346.11374 176.2
[M]+ 325.13852 170.4
[M]- 325.13962 170.4
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