CID 827098

112930-60-6

Structural Information

Molecular Formula
C18H16O2S
SMILES
CC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C\CC(=O)O
InChI
InChI=1S/C18H16O2S/c1-12-6-8-17-16(10-12)15(7-9-18(19)20)14-5-3-2-4-13(14)11-21-17/h2-8,10H,9,11H2,1H3,(H,19,20)/b15-7+
InChIKey
SSTKQFGZJJOWGS-VIZOYTHASA-N
Compound name
(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0871 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09438 164.7
[M+Na]+ 319.07632 176.3
[M+NH4]+ 314.12092 173.2
[M+K]+ 335.05026 168.1
[M-H]- 295.07982 167.6
[M+Na-2H]- 317.06177 169.8
[M]+ 296.08655 167.7
[M]- 296.08765 167.7
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.