CID 136797931

Chembl3544615

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)C(=O)O
InChI
InChI=1S/C16H16N4O2S/c21-16(22)13-9-10-14(20-7-5-17-6-8-20)18-11-3-1-2-4-12(11)19-15(10)23-13/h1-4,9,17,19H,5-8H2,(H,21,22)
InChIKey
BPFRXWPQSFLCFY-UHFFFAOYSA-N
Compound name
4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0994 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 174.3
[M+Na]+ 351.08862 183.7
[M+NH4]+ 346.13322 180.2
[M+K]+ 367.06256 179.5
[M-H]- 327.09212 174.9
[M+Na-2H]- 349.07407 177.3
[M]+ 328.09885 176.0
[M]- 328.09995 176.0
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.