CID 3045973

Brn 1025499

Structural Information

Molecular Formula
C16H18N4S
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2SC=C4
InChI
InChI=1S/C16H18N4S/c1-19-7-9-20(10-8-19)16-15-14(6-11-21-15)17-12-4-2-3-5-13(12)18-16/h2-6,11,17H,7-10H2,1H3
InChIKey
SBQAHBPDPPGHMZ-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

298.1252 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13248 170.6
[M+Na]+ 321.11442 178.4
[M-H]- 297.11792 173.7
[M+NH4]+ 316.15902 183.6
[M+K]+ 337.08836 175.1
[M+H-H2O]+ 281.12246 161.2
[M+HCOO]- 343.12340 179.1
[M+CH3COO]- 357.13905 179.4
[M+Na-2H]- 319.09987 171.4
[M]+ 298.12465 165.6
[M]- 298.12575 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.