CID 6450589

Brn 3621434

Structural Information

Molecular Formula
C17H14O4S
SMILES
C1C2=CC=CC=C2/C(=C\CC(=O)O)/C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C17H14O4S/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-22(20,21)16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H,18,19)/b14-9+
InChIKey
MGHYVISLVCDVKF-NTEUORMPSA-N
Compound name
(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06128 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06856 168.7
[M+Na]+ 337.05050 176.0
[M-H]- 313.05400 173.9
[M+NH4]+ 332.09510 185.9
[M+K]+ 353.02444 175.1
[M+H-H2O]+ 297.05854 164.4
[M+HCOO]- 359.05948 182.1
[M+CH3COO]- 373.07513 179.2
[M+Na-2H]- 335.03595 172.9
[M]+ 314.06073 168.5
[M]- 314.06183 168.5
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.