CID 369905

Nsc642196

Structural Information

Molecular Formula
C20H16O2S
SMILES
CC1=C(C=CC(=C1)SC)C2C3=C(C4=CC=CC=C4C=C3)C(=O)O2
InChI
InChI=1S/C20H16O2S/c1-12-11-14(23-2)8-10-15(12)19-17-9-7-13-5-3-4-6-16(13)18(17)20(21)22-19/h3-11,19H,1-2H3
InChIKey
OCVQGGMOKJPWJF-UHFFFAOYSA-N
Compound name
3-(2-methyl-4-methylsulfanylphenyl)-3H-benzo[g][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0871 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09438 173.2
[M+Na]+ 343.07632 184.4
[M-H]- 319.07982 183.4
[M+NH4]+ 338.12092 191.5
[M+K]+ 359.05026 179.4
[M+H-H2O]+ 303.08436 167.0
[M+HCOO]- 365.08530 189.5
[M+CH3COO]- 379.10095 186.0
[M+Na-2H]- 341.06177 175.2
[M]+ 320.08655 178.6
[M]- 320.08765 178.6
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.