CID 135746669

Brn 1023647

Structural Information

Molecular Formula
C17H20N4S
SMILES
CCC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4
InChI
InChI=1S/C17H20N4S/c1-2-12-11-13-16(21-9-7-18-8-10-21)19-14-5-3-4-6-15(14)20-17(13)22-12/h3-6,11,18,20H,2,7-10H2,1H3
InChIKey
DLBGDFORVMZNGR-UHFFFAOYSA-N
Compound name
2-ethyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.14087 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14815 174.6
[M+Na]+ 335.13009 181.6
[M-H]- 311.13359 176.3
[M+NH4]+ 330.17469 186.4
[M+K]+ 351.10403 177.4
[M+H-H2O]+ 295.13813 165.3
[M+HCOO]- 357.13907 181.4
[M+CH3COO]- 371.15472 182.4
[M+Na-2H]- 333.11554 174.8
[M]+ 312.14032 168.3
[M]- 312.14142 168.3
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.