CID 135704101

Brn 5614339

Structural Information

Molecular Formula
C18H20FN3S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCCCC4
InChI
InChI=1S/C18H20FN3S/c1-2-13-11-14-17(22-8-4-3-5-9-22)20-16-10-12(19)6-7-15(16)21-18(14)23-13/h6-7,10-11,21H,2-5,8-9H2,1H3
InChIKey
NTMJGBPXLHDTGK-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1362 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14348 176.2
[M+Na]+ 352.12542 183.8
[M-H]- 328.12892 179.3
[M+NH4]+ 347.17002 189.5
[M+K]+ 368.09936 180.0
[M+H-H2O]+ 312.13346 167.1
[M+HCOO]- 374.13440 184.3
[M+CH3COO]- 388.15005 184.7
[M+Na-2H]- 350.11087 175.2
[M]+ 329.13565 170.8
[M]- 329.13675 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.