CID 325384

67668-14-8

Structural Information

Molecular Formula
C15H10O2S3
SMILES
CC1=CC2=C(C3=S(S2)SC(=C3)C4=CC=CC=C4)C(=O)O1
InChI
InChI=1S/C15H10O2S3/c1-9-7-12-14(15(16)17-9)13-8-11(18-20(13)19-12)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
XQXVZLATYFMXSP-UHFFFAOYSA-N
Compound name
10-methyl-4-phenyl-11-oxa-5,6lambda4,7-trithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.98428 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.99156 167.3
[M+Na]+ 340.97350 182.0
[M-H]- 316.97700 177.6
[M+NH4]+ 336.01810 188.1
[M+K]+ 356.94744 176.5
[M+H-H2O]+ 300.98154 165.3
[M+HCOO]- 362.98248 177.5
[M+CH3COO]- 376.99813 180.9
[M+Na-2H]- 338.95895 168.9
[M]+ 317.98373 174.6
[M]- 317.98483 174.6
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.