CID 368857

Nsc640192

Structural Information

Molecular Formula
C17H10O3S
SMILES
C1=CC=C(C=C1)SC2=CC3=C(C=CC2=O)C(=O)C=CC3=O
InChI
InChI=1S/C17H10O3S/c18-14-8-9-15(19)13-10-17(16(20)7-6-12(13)14)21-11-4-2-1-3-5-11/h1-10H
InChIKey
UNYVVXCBULOCHL-UHFFFAOYSA-N
Compound name
6-phenylsulfanylbenzo[7]annulene-1,4,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

294.03506 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.04234 165.4
[M+Na]+ 317.02428 173.3
[M-H]- 293.02778 174.4
[M+NH4]+ 312.06888 181.3
[M+K]+ 332.99822 173.1
[M+H-H2O]+ 277.03232 160.1
[M+HCOO]- 339.03326 182.5
[M+CH3COO]- 353.04891 177.1
[M+Na-2H]- 315.00973 167.9
[M]+ 294.03451 165.4
[M]- 294.03561 165.4
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.