CID 135704095

Brn 5623348

Structural Information

Molecular Formula
C20H26N4S
SMILES
CCCN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)CC
InChI
InChI=1S/C20H26N4S/c1-3-9-23-10-12-24(13-11-23)19-16-14-15(4-2)25-20(16)22-18-8-6-5-7-17(18)21-19/h5-8,14,22H,3-4,9-13H2,1-2H3
InChIKey
VWPIOKJPHKDXPH-UHFFFAOYSA-N
Compound name
2-ethyl-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

354.1878 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19508 187.6
[M+Na]+ 377.17702 194.4
[M-H]- 353.18052 190.3
[M+NH4]+ 372.22162 198.6
[M+K]+ 393.15096 190.4
[M+H-H2O]+ 337.18506 177.6
[M+HCOO]- 399.18600 194.7
[M+CH3COO]- 413.20165 195.0
[M+Na-2H]- 375.16247 185.9
[M]+ 354.18725 184.0
[M]- 354.18835 184.0
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.