CID 135704105

Brn 5624736

Structural Information

Molecular Formula
C18H21ClN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)Cl)C(=N2)N4CCN(CC4)C
InChI
InChI=1S/C18H21ClN4S/c1-3-13-11-16-18(24-13)21-15-5-4-12(19)10-14(15)17(20-16)23-8-6-22(2)7-9-23/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKey
NMOBWHHFBULJKX-UHFFFAOYSA-N
Compound name
7-chloro-2-ethyl-5-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.11755 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12483 184.2
[M+Na]+ 383.10677 196.9
[M+NH4]+ 378.15137 192.1
[M+K]+ 399.08071 189.4
[M-H]- 359.11027 187.1
[M+Na-2H]- 381.09222 188.4
[M]+ 360.11700 187.7
[M]- 360.11810 187.7
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.