CID 3045931

4h-thieno(3,2-b)(1,5)benzodiazepine, 10-(4-(phenylmethyl)-1-piperazinyl)-

Structural Information

Molecular Formula
C22H22N4S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=NC4=CC=CC=C4NC5=C3SC=C5
InChI
InChI=1S/C22H22N4S/c1-2-6-17(7-3-1)16-25-11-13-26(14-12-25)22-21-20(10-15-27-21)23-18-8-4-5-9-19(18)24-22/h1-10,15,23H,11-14,16H2
InChIKey
VNXKZYSLYWDJQS-UHFFFAOYSA-N
Compound name
4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

374.15652 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.16380 192.0
[M+Na]+ 397.14574 198.8
[M-H]- 373.14924 197.5
[M+NH4]+ 392.19034 201.5
[M+K]+ 413.11968 193.7
[M+H-H2O]+ 357.15378 181.4
[M+HCOO]- 419.15472 199.9
[M+CH3COO]- 433.17037 199.1
[M+Na-2H]- 395.13119 192.1
[M]+ 374.15597 186.3
[M]- 374.15707 186.3
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

patents stripe