CID 3060168

Brn 4565502

Structural Information

Molecular Formula
C19H17F2N3O
SMILES
COCC1=NN=C2N1C3=C(C=CC(=C3)F)C(CC2)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H17F2N3O/c1-25-11-19-23-22-18-9-8-15(12-2-4-13(20)5-3-12)16-7-6-14(21)10-17(16)24(18)19/h2-7,10,15H,8-9,11H2,1H3
InChIKey
RLMLBSKYOVBGFW-UHFFFAOYSA-N
Compound name
9-fluoro-6-(4-fluorophenyl)-1-(methoxymethyl)-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

341.13397 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14125 177.1
[M+Na]+ 364.12319 187.2
[M-H]- 340.12669 181.3
[M+NH4]+ 359.16779 190.2
[M+K]+ 380.09713 183.9
[M+H-H2O]+ 324.13123 166.0
[M+HCOO]- 386.13217 192.6
[M+CH3COO]- 400.14782 187.1
[M+Na-2H]- 362.10864 179.4
[M]+ 341.13342 174.8
[M]- 341.13452 174.8
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