CID 6450588

112930-62-8

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]+ 299.073656 164.7
[M+Na]+ 321.055598 171.2
[M-H]- 297.059104 169.8
[M+NH4]+ 316.100203 180.8
[M+K]+ 337.029538 170.3
[M+H-H2O]+ 281.063640 160.6
[M+HCOO]- 343.064581 178.0
[M+CH3COO]- 357.080231 175.2
[M+Na-2H]- 319.041046 167.6
[M]+ 298.06583142 163.5
[M]- 298.06692858 163.5
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.