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 179.6
[M+Na]+ 349.14574 187.3
[M-H]- 325.14924 182.7
[M+NH4]+ 344.19034 191.8
[M+K]+ 365.11968 183.7
[M+H-H2O]+ 309.15378 170.0
[M+HCOO]- 371.15472 187.3
[M+CH3COO]- 385.17037 187.8
[M+Na-2H]- 347.13119 178.8
[M]+ 326.15597 175.5
[M]- 326.15707 175.5
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

No patent data available for this compound.