CID 21626292

55764-34-6

Structural Information

Molecular Formula
C13H12O2S
SMILES
CC1=CC(=C(O1)C)SC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H12O2S/c1-9-8-12(10(2)15-9)16-13(14)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
BISBLNAVMBJWKL-UHFFFAOYSA-N
Compound name
S-(2,5-dimethylfuran-3-yl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06308 150.7
[M+Na]+ 255.04502 164.2
[M+NH4]+ 250.08962 159.9
[M+K]+ 271.01896 157.3
[M-H]- 231.04852 156.1
[M+Na-2H]- 253.03047 157.6
[M]+ 232.05525 154.7
[M]- 232.05635 154.7
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.