CID 135746672

Brn 1047223

Structural Information

Molecular Formula
C24H26N4S
SMILES
CCC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C24H26N4S/c1-2-19-16-20-23(25-21-10-6-7-11-22(21)26-24(20)29-19)28-14-12-27(13-15-28)17-18-8-4-3-5-9-18/h3-11,16,26H,2,12-15,17H2,1H3
InChIKey
ZCPKIRAPTGPJLK-UHFFFAOYSA-N
Compound name
4-(4-benzylpiperazin-1-yl)-2-ethyl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.1878 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19508 201.0
[M+Na]+ 425.17702 207.7
[M-H]- 401.18052 206.5
[M+NH4]+ 420.22162 209.7
[M+K]+ 441.15096 202.3
[M+H-H2O]+ 385.18506 190.2
[M+HCOO]- 447.18600 208.2
[M+CH3COO]- 461.20165 207.6
[M+Na-2H]- 423.16247 199.4
[M]+ 402.18725 196.3
[M]- 402.18835 196.3
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.