CID 3057693

4h-thieno(3,2-b)(1,4)benzodiazepine, 9-(4-methyl-1-piperazinyl)-

Structural Information

Molecular Formula
C16H18N4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CS3)NC4=CC=CC=C42
InChI
InChI=1S/C16H18N4S/c1-19-7-9-20(10-8-19)15-12-4-2-3-5-13(12)17-14-6-11-21-16(14)18-15/h2-6,11,17H,7-10H2,1H3
InChIKey
RUNDBXBVCLLJEN-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1252 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.132476 170.6
[M+Na]+ 321.114418 178.4
[M-H]- 297.117924 173.7
[M+NH4]+ 316.159023 183.6
[M+K]+ 337.088358 175.1
[M+H-H2O]+ 281.122460 161.2
[M+HCOO]- 343.123401 179.1
[M+CH3COO]- 357.139051 179.4
[M+Na-2H]- 319.099866 171.4
[M]+ 298.12465142 165.6
[M]- 298.12574858 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

patents stripe