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]+ 327.068556 170.5
[M+Na]+ 349.050498 181.3
[M-H]- 325.054004 176.8
[M+NH4]+ 344.095103 188.9
[M+K]+ 365.024438 176.9
[M+H-H2O]+ 309.058540 165.7
[M+HCOO]- 371.059481 183.2
[M+CH3COO]- 385.075131 182.5
[M+Na-2H]- 347.035946 173.1
[M]+ 326.06073142 176.0
[M]- 326.06182858 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.