CID 208606

Brn 1572487

Structural Information

Molecular Formula
C13H8OS2
SMILES
C1=CC=C(C=C1)SC#CC(=O)C2=CC=CS2
InChI
InChI=1S/C13H8OS2/c14-12(13-7-4-9-16-13)8-10-15-11-5-2-1-3-6-11/h1-7,9H
InChIKey
JHYMBQSPSHEVRY-UHFFFAOYSA-N
Compound name
3-phenylsulfanyl-1-thiophen-2-ylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.00166 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.00894 166.2
[M+Na]+ 266.99088 178.2
[M-H]- 242.99438 172.0
[M+NH4]+ 262.03548 184.3
[M+K]+ 282.96482 171.3
[M+H-H2O]+ 226.99892 154.5
[M+HCOO]- 288.99986 175.5
[M+CH3COO]- 303.01551 176.9
[M+Na-2H]- 264.97633 164.5
[M]+ 244.00111 163.2
[M]- 244.00221 163.2
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.