CID 3060169

Brn 4565503

Structural Information

Molecular Formula
C19H17F2N3S
SMILES
CSCC1=NN=C2N1C3=C(C=CC(=C3)F)C(CC2)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H17F2N3S/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
QLMPCZQWXRDHTL-UHFFFAOYSA-N
Compound name
9-fluoro-6-(4-fluorophenyl)-1-(methylsulfanylmethyl)-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

357.1111 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11838 180.3
[M+Na]+ 380.10032 190.6
[M-H]- 356.10382 184.3
[M+NH4]+ 375.14492 193.5
[M+K]+ 396.07426 186.8
[M+H-H2O]+ 340.10836 170.2
[M+HCOO]- 402.10930 191.1
[M+CH3COO]- 416.12495 189.9
[M+Na-2H]- 378.08577 179.9
[M]+ 357.11055 179.1
[M]- 357.11165 179.1
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