CID 3045933

Brn 1043110

Structural Information

Molecular Formula
C22H22N4S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=NC4=CC=CC=C4NC5=CSC=C53
InChI
InChI=1S/C22H22N4S/c1-2-6-17(7-3-1)14-25-10-12-26(13-11-25)22-18-15-27-16-21(18)23-19-8-4-5-9-20(19)24-22/h1-9,15-16,23H,10-14H2
InChIKey
MPLQFWYFQDTDNO-UHFFFAOYSA-N
Compound name
4-(4-benzylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

374.15652 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.16380 191.6
[M+Na]+ 397.14574 204.9
[M+NH4]+ 392.19034 199.7
[M+K]+ 413.11968 196.5
[M-H]- 373.14924 196.8
[M+Na-2H]- 395.13119 198.7
[M]+ 374.15597 195.6
[M]- 374.15707 195.6
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