CID 135746676

Brn 1049850

Structural Information

Molecular Formula
C23H23FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C23H23FN4S/c1-2-18-15-19-22(25-21-14-16(24)8-9-20(21)26-23(19)29-18)28-12-10-27(11-13-28)17-6-4-3-5-7-17/h3-9,14-15,26H,2,10-13H2,1H3
InChIKey
SEVHFLWDUVZRME-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-4-(4-phenylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.16275 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17003 199.1
[M+Na]+ 429.15197 207.1
[M-H]- 405.15547 203.9
[M+NH4]+ 424.19657 207.9
[M+K]+ 445.12591 201.5
[M+H-H2O]+ 389.16001 187.8
[M+HCOO]- 451.16095 205.6
[M+CH3COO]- 465.17660 205.9
[M+Na-2H]- 427.13742 196.9
[M]+ 406.16220 193.8
[M]- 406.16330 193.8
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

No patent data available for this compound.