CID 9913124

8-fluoro-12-(4-methylpiperazin-1-yl)-6h-[1]benzothieno[2,3-b][1,5]benzodiazepine

Structural Information

Molecular Formula
C20H19FN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)F)NC4=C2C5=CC=CC=C5S4
InChI
InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3
InChIKey
ILMHNKKMKWQVCE-UHFFFAOYSA-N
Compound name
8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

366.13144 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13872 186.3
[M+Na]+ 389.12066 196.7
[M-H]- 365.12416 189.8
[M+NH4]+ 384.16526 198.1
[M+K]+ 405.09460 191.3
[M+H-H2O]+ 349.12870 176.4
[M+HCOO]- 411.12964 193.7
[M+CH3COO]- 425.14529 194.6
[M+Na-2H]- 387.10611 187.2
[M]+ 366.13089 182.8
[M]- 366.13199 182.8
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

patents stripe