CID 43585

Tiopinac

Structural Information

Molecular Formula

C₁₆H₁₂O₃S

SMILES

C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)O

InChI

InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)

InChIKey

KLIVRBFRQSOGQI-UHFFFAOYSA-N

Compound name

2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 14584
Patents: 284.05072 Da
Monoisotopic Mass: 3.0
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]+	285.057996	160.4
[M+Na]+	307.039938	167.0
[M-H]-	283.043444	165.7
[M+NH4]+	302.084543	177.1
[M+K]+	323.013878	166.9
[M+H-H2O]+	267.047980	156.4
[M+HCOO]-	329.048921	173.9
[M+CH3COO]-	343.064571	171.3
[M+Na-2H]-	305.025386	163.9
[M]+	284.05017142	159.7
[M]-	284.05126858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe