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 164.7
[M+Na]+ 321.05560 171.2
[M-H]- 297.05910 169.8
[M+NH4]+ 316.10020 180.8
[M+K]+ 337.02954 170.3
[M+H-H2O]+ 281.06364 160.6
[M+HCOO]- 343.06458 178.0
[M+CH3COO]- 357.08023 175.2
[M+Na-2H]- 319.04105 167.6
[M]+ 298.06583 163.5
[M]- 298.06693 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.