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 165.9
[M+Na]+ 319.07632 172.0
[M-H]- 295.07982 170.9
[M+NH4]+ 314.12092 182.3
[M+K]+ 335.05026 170.8
[M+H-H2O]+ 279.08436 161.9
[M+HCOO]- 341.08530 178.6
[M+CH3COO]- 355.10095 176.2
[M+Na-2H]- 317.06177 168.2
[M]+ 296.08655 164.4
[M]- 296.08765 164.4
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.