CID 55025

Brn 0014848

Structural Information

Molecular Formula
C13H12S3
SMILES
C1CSC(S1)(C2=CC=CC=C2)C3=CC=CS3
InChI
InChI=1S/C13H12S3/c1-2-5-11(6-3-1)13(15-9-10-16-13)12-7-4-8-14-12/h1-8H,9-10H2
InChIKey
XUAUFQHMFHDIDV-UHFFFAOYSA-N
Compound name
2-phenyl-2-thiophen-2-yl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0101 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.01738 157.8
[M+Na]+ 286.99932 168.0
[M-H]- 263.00282 167.2
[M+NH4]+ 282.04392 180.6
[M+K]+ 302.97326 162.3
[M+H-H2O]+ 247.00736 153.8
[M+HCOO]- 309.00830 167.5
[M+CH3COO]- 323.02395 170.3
[M+Na-2H]- 284.98477 157.2
[M]+ 264.00955 157.7
[M]- 264.01065 157.7
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.