CID 135704091

7-fluoro-4-(4-methyl-1-piperazinyl)-2-phenyl-10h-thieno(2,3-b)(1,5)benzodiazepine 2hcl h2o

Structural Information

Molecular Formula
C22H21FN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=C2C=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C22H21FN4S/c1-26-9-11-27(12-10-26)21-17-14-20(15-5-3-2-4-6-15)28-22(17)25-18-8-7-16(23)13-19(18)24-21/h2-8,13-14,25H,9-12H2,1H3
InChIKey
ODLKKPTWQGGRQI-UHFFFAOYSA-N
Compound name
7-fluoro-4-(4-methylpiperazin-1-yl)-2-phenyl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.1471 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15438 195.2
[M+Na]+ 415.13632 203.6
[M-H]- 391.13982 200.1
[M+NH4]+ 410.18092 204.5
[M+K]+ 431.11026 198.3
[M+H-H2O]+ 375.14436 184.0
[M+HCOO]- 437.14530 202.0
[M+CH3COO]- 451.16095 202.4
[M+Na-2H]- 413.12177 193.4
[M]+ 392.14655 189.6
[M]- 392.14765 189.6
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.