CID 3057700

4h-thieno(3,4-b)(1,5)benzodiazepine-4-carboxaldehyde, 10-(4-formyl-1-piperazinyl)-

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
C1CN(CCN1C=O)C2=NC3=CC=CC=C3N(C4=CSC=C42)C=O
InChI
InChI=1S/C17H16N4O2S/c22-11-19-5-7-20(8-6-19)17-13-9-24-10-16(13)21(12-23)15-4-2-1-3-14(15)18-17/h1-4,9-12H,5-8H2
InChIKey
IOGLKFOTWOQFAM-UHFFFAOYSA-N
Compound name
4-(4-formylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0994 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 181.1
[M+Na]+ 363.08862 189.6
[M-H]- 339.09212 185.6
[M+NH4]+ 358.13322 192.9
[M+K]+ 379.06256 187.2
[M+H-H2O]+ 323.09666 171.2
[M+HCOO]- 385.09760 191.1
[M+CH3COO]- 399.11325 190.0
[M+Na-2H]- 361.07407 181.3
[M]+ 340.09885 179.5
[M]- 340.09995 179.5
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.