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 175.8
[M+Na]+ 351.08862 182.1
[M-H]- 327.09212 176.6
[M+NH4]+ 346.13322 186.0
[M+K]+ 367.06256 179.2
[M+H-H2O]+ 311.09666 167.2
[M+HCOO]- 373.09760 181.0
[M+CH3COO]- 387.11325 183.0
[M+Na-2H]- 349.07407 175.8
[M]+ 328.09885 169.1
[M]- 328.09995 169.1
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.