CID 135574045

Brn 1049640

Structural Information

Molecular Formula
C22H21FN4S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=NC4=C(C=CC(=C4)F)NC5=C3SC=C5
InChI
InChI=1S/C22H21FN4S/c23-17-6-7-18-20(14-17)25-22(21-19(24-18)8-13-28-21)27-11-9-26(10-12-27)15-16-4-2-1-3-5-16/h1-8,13-14,24H,9-12,15H2
InChIKey
ONFDWEOKJFIGMN-UHFFFAOYSA-N
Compound name
4-(4-benzylpiperazin-1-yl)-7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

392.1471 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15438 193.9
[M+Na]+ 415.13632 201.6
[M-H]- 391.13982 198.5
[M+NH4]+ 410.18092 203.0
[M+K]+ 431.11026 196.1
[M+H-H2O]+ 375.14436 182.6
[M+HCOO]- 437.14530 200.8
[M+CH3COO]- 451.16095 200.9
[M+Na-2H]- 413.12177 192.9
[M]+ 392.14655 187.9
[M]- 392.14765 187.9
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

patents stripe