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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.106676	175.8
[M+Na]+	351.088618	182.1
[M-H]-	327.092124	176.6
[M+NH4]+	346.133223	186.0
[M+K]+	367.062558	179.2
[M+H-H2O]+	311.096660	167.2
[M+HCOO]-	373.097601	181.0
[M+CH3COO]-	387.113251	183.0
[M+Na-2H]-	349.074066	175.8
[M]+	328.09885142	169.1
[M]-	328.09994858	169.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.