CID 135704100

Brn 5615882

Structural Information

Molecular Formula
C18H22N4S
SMILES
CCC1=CC2=C(S1)NC3=CC=CC=C3C(=N2)N4CCN(CC4)C
InChI
InChI=1S/C18H22N4S/c1-3-13-12-16-18(23-13)20-15-7-5-4-6-14(15)17(19-16)22-10-8-21(2)9-11-22/h4-7,12,20H,3,8-11H2,1-2H3
InChIKey
SFEGIFUOOUWWJY-UHFFFAOYSA-N
Compound name
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

326.15652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16380 179.0
[M+Na]+ 349.14574 190.6
[M+NH4]+ 344.19034 186.7
[M+K]+ 365.11968 183.7
[M-H]- 325.14924 181.8
[M+Na-2H]- 347.13119 183.2
[M]+ 326.15597 181.9
[M]- 326.15707 181.9
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.