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]+ 341.106676 181.1
[M+Na]+ 363.088618 189.6
[M-H]- 339.092124 185.6
[M+NH4]+ 358.133223 192.9
[M+K]+ 379.062558 187.2
[M+H-H2O]+ 323.096660 171.2
[M+HCOO]- 385.097601 191.1
[M+CH3COO]- 399.113251 190.0
[M+Na-2H]- 361.074066 181.3
[M]+ 340.09885142 179.5
[M]- 340.09994858 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.