CID 363264

Nsc628016

Structural Information

Molecular Formula
C18H14O4S
SMILES
CSCC1CC2=C(O1)C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C18H14O4S/c1-23-8-9-6-12-14(22-9)7-13-15(18(12)21)17(20)11-5-3-2-4-10(11)16(13)19/h2-5,7,9,21H,6,8H2,1H3
InChIKey
ANSGPWDDPFHLHR-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(methylsulfanylmethyl)-2,3-dihydronaphtho[3,2-f][1]benzofuran-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.06128 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 170.5
[M+Na]+ 349.05050 181.3
[M-H]- 325.05400 176.8
[M+NH4]+ 344.09510 188.9
[M+K]+ 365.02444 176.9
[M+H-H2O]+ 309.05854 165.7
[M+HCOO]- 371.05948 183.2
[M+CH3COO]- 385.07513 182.5
[M+Na-2H]- 347.03595 173.1
[M]+ 326.06073 176.0
[M]- 326.06183 176.0
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.