CID 135554556

Brn 5629526

Structural Information

Molecular Formula
C18H20N4OS
SMILES
CC(=O)C1=CC2=C(S1)NC3=CC=CC=C3C(=N2)N4CCN(CC4)C
InChI
InChI=1S/C18H20N4OS/c1-12(23)16-11-15-18(24-16)20-14-6-4-3-5-13(14)17(19-15)22-9-7-21(2)8-10-22/h3-6,11,20H,7-10H2,1-2H3
InChIKey
AOEPTQAXMLYCKU-UHFFFAOYSA-N
Compound name
1-[5-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,4]benzodiazepin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14305 181.8
[M+Na]+ 363.12499 189.1
[M-H]- 339.12849 185.0
[M+NH4]+ 358.16959 193.1
[M+K]+ 379.09893 186.3
[M+H-H2O]+ 323.13303 172.4
[M+HCOO]- 385.13397 188.9
[M+CH3COO]- 399.14962 189.8
[M+Na-2H]- 361.11044 180.4
[M]+ 340.13522 177.9
[M]- 340.13632 177.9
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.