CID 3046000

2-ethyl-8-fluoro-4-(4-methyl-1-piperazinyl)-10h-thieno(2,3-b)(1,5)benzodiazepine maleate

Structural Information

Molecular Formula
C18H21FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=CC(=C3)F)N=C2N4CCN(CC4)C
InChI
InChI=1S/C18H21FN4S/c1-3-13-11-14-17(23-8-6-22(2)7-9-23)20-15-5-4-12(19)10-16(15)21-18(14)24-13/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKey
XAYYAFLUPMXIDV-UHFFFAOYSA-N
Compound name
2-ethyl-8-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1471 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15438 181.1
[M+Na]+ 367.13632 189.6
[M-H]- 343.13982 183.3
[M+NH4]+ 362.18092 192.8
[M+K]+ 383.11026 185.7
[M+H-H2O]+ 327.14436 170.8
[M+HCOO]- 389.14530 187.9
[M+CH3COO]- 403.16095 189.2
[M+Na-2H]- 365.12177 179.3
[M]+ 344.14655 176.6
[M]- 344.14765 176.6
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.