CID 135746674

Brn 1038407

Structural Information

Molecular Formula
C19H24N4OS
SMILES
CCC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)CCO
InChI
InChI=1S/C19H24N4OS/c1-2-14-13-15-18(23-9-7-22(8-10-23)11-12-24)20-16-5-3-4-6-17(16)21-19(15)25-14/h3-6,13,21,24H,2,7-12H2,1H3
InChIKey
BJTTUIAZZCVYIC-UHFFFAOYSA-N
Compound name
2-[4-(2-ethyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.16708 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17436 186.5
[M+Na]+ 379.15630 193.1
[M-H]- 355.15980 188.2
[M+NH4]+ 374.20090 196.8
[M+K]+ 395.13024 189.4
[M+H-H2O]+ 339.16434 177.0
[M+HCOO]- 401.16528 192.7
[M+CH3COO]- 415.18093 193.6
[M+Na-2H]- 377.14175 185.2
[M]+ 356.16653 182.4
[M]- 356.16763 182.4
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.