CID 135704096

Brn 5632751

Structural Information

Molecular Formula
C20H25FN4S
SMILES
CCCN1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=C2C=C(S4)CC
InChI
InChI=1S/C20H25FN4S/c1-3-7-24-8-10-25(11-9-24)19-16-13-15(4-2)26-20(16)23-17-6-5-14(21)12-18(17)22-19/h5-6,12-13,23H,3-4,7-11H2,1-2H3
InChIKey
MNOLWXHIEKNQRZ-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.1784 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.18568 189.2
[M+Na]+ 395.16762 196.8
[M-H]- 371.17112 190.9
[M+NH4]+ 390.21222 199.8
[M+K]+ 411.14156 192.5
[M+H-H2O]+ 355.17566 178.5
[M+HCOO]- 417.17660 195.3
[M+CH3COO]- 431.19225 196.4
[M+Na-2H]- 393.15307 186.4
[M]+ 372.17785 185.2
[M]- 372.17895 185.2
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.