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
1
Annotation Hits

6
References

14537
Patents

284.05072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 160.4
[M+Na]+ 307.03994 167.0
[M-H]- 283.04344 165.7
[M+NH4]+ 302.08454 177.1
[M+K]+ 323.01388 166.9
[M+H-H2O]+ 267.04798 156.4
[M+HCOO]- 329.04892 173.9
[M+CH3COO]- 343.06457 171.3
[M+Na-2H]- 305.02539 163.9
[M]+ 284.05017 159.7
[M]- 284.05127 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.