CID 135704093

Brn 5642780

Structural Information

Molecular Formula
C19H24N4O2S2
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)S(=O)(=O)C)N=C2N4CCN(CC4)C
InChI
InChI=1S/C19H24N4O2S2/c1-4-13-11-15-18(23-9-7-22(2)8-10-23)20-17-12-14(27(3,24)25)5-6-16(17)21-19(15)26-13/h5-6,11-12,21H,4,7-10H2,1-3H3
InChIKey
SXNCXMONSGRVEP-UHFFFAOYSA-N
Compound name
2-ethyl-4-(4-methylpiperazin-1-yl)-7-methylsulfonyl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.13406 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14134 198.9
[M+Na]+ 427.12328 206.5
[M-H]- 403.12678 201.6
[M+NH4]+ 422.16788 208.2
[M+K]+ 443.09722 203.5
[M+H-H2O]+ 387.13132 191.0
[M+HCOO]- 449.13226 200.5
[M+CH3COO]- 463.14791 205.5
[M+Na-2H]- 425.10873 196.9
[M]+ 404.13351 197.2
[M]- 404.13461 197.2
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.