CID 3060173

77796-17-9

Structural Information

Molecular Formula
C16H13F2NS
SMILES
C1CC(=S)NC2=C(C1C3=CC=C(C=C3)F)C=CC(=C2)F
InChI
InChI=1S/C16H13F2NS/c17-11-3-1-10(2-4-11)13-7-8-16(20)19-15-9-12(18)5-6-14(13)15/h1-6,9,13H,7-8H2,(H,19,20)
InChIKey
NVHIOYDDAKIQLD-UHFFFAOYSA-N
Compound name
8-fluoro-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.07367 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08095 159.3
[M+Na]+ 312.06289 166.6
[M-H]- 288.06639 162.8
[M+NH4]+ 307.10749 173.8
[M+K]+ 328.03683 163.9
[M+H-H2O]+ 272.07093 151.7
[M+HCOO]- 334.07187 170.1
[M+CH3COO]- 348.08752 169.2
[M+Na-2H]- 310.04834 160.0
[M]+ 289.07312 152.1
[M]- 289.07422 152.1
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