CID 3045926

Brn 1032842

Structural Information

Molecular Formula
C15H14Cl2N4S
SMILES
C1CN(CCN1)C2=NC3=CC(=C(C=C3NC4=CSC=C42)Cl)Cl
InChI
InChI=1S/C15H14Cl2N4S/c16-10-5-12-13(6-11(10)17)20-15(21-3-1-18-2-4-21)9-7-22-8-14(9)19-12/h5-8,18-19H,1-4H2
InChIKey
YOTKKISEHKPRLX-UHFFFAOYSA-N
Compound name
7,8-dichloro-4-piperazin-1-yl-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

352.03162 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03890 175.4
[M+Na]+ 375.02084 186.0
[M-H]- 351.02434 176.5
[M+NH4]+ 370.06544 187.5
[M+K]+ 390.99478 181.2
[M+H-H2O]+ 335.02888 165.8
[M+HCOO]- 397.02982 174.0
[M+CH3COO]- 411.04547 183.5
[M+Na-2H]- 373.00629 175.2
[M]+ 352.03107 171.5
[M]- 352.03217 171.5
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