CID 392080

Nsc691894

Structural Information

Molecular Formula
C16H15O2S2
SMILES
C[S+](C)CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C3S2
InChI
InChI=1S/C16H15O2S2/c1-20(2)10-12(17)11-7-8-14-16(9-11)19-15-6-4-3-5-13(15)18-14/h3-9H,10H2,1-2H3/q+1
InChIKey
CUVBONDZZDMMCI-UHFFFAOYSA-N
Compound name
dimethyl-(2-oxo-2-phenoxathiin-2-ylethyl)sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.05136 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05864 160.7
[M+Na]+ 326.04058 167.9
[M-H]- 302.04408 166.2
[M+NH4]+ 321.08518 176.8
[M+K]+ 342.01452 158.8
[M+H-H2O]+ 286.04862 157.3
[M+HCOO]- 348.04956 168.3
[M+CH3COO]- 362.06521 196.7
[M+Na-2H]- 324.02603 166.5
[M]+ 303.05081 163.1
[M]- 303.05191 163.1
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.