CID 84210

14121-49-4

Structural Information

Molecular Formula
C18H8O3S
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)OC5=O)S2
InChI
InChI=1S/C18H8O3S/c19-17-11-6-5-10-9-3-1-2-4-13(9)22-14-8-7-12(18(20)21-17)15(11)16(10)14/h1-8H
InChIKey
YCJAUMBAFBAMFV-UHFFFAOYSA-N
Compound name
14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

38
Patents

304.0194 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02668 160.7
[M+Na]+ 327.00862 181.9
[M+NH4]+ 322.05322 172.6
[M+K]+ 342.98256 169.6
[M-H]- 303.01212 167.8
[M+Na-2H]- 324.99407 169.2
[M]+ 304.01885 166.9
[M]- 304.01995 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe