CID 6450588

Brn 3617699

Structural Information

Molecular Formula
C17H14O3S
SMILES
C1C2=CC=CC=C2/C(=C\CC(=O)O)/C3=CC=CC=C3S1=O
InChI
InChI=1S/C17H14O3S/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-21(20)16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H,18,19)/b14-9+
InChIKey
VWBANXKHUKVTGM-NTEUORMPSA-N
Compound name
(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06638 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07366 163.5
[M+Na]+ 321.05560 174.9
[M+NH4]+ 316.10020 171.3
[M+K]+ 337.02954 167.3
[M-H]- 297.05910 165.7
[M+Na-2H]- 319.04105 168.3
[M]+ 298.06583 166.3
[M]- 298.06693 166.3
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.