CID 3068876

Spiro(cyclopentane-1,1'(3'h)-isobenzofuran)-3'-thione

Structural Information

Molecular Formula
C12H12OS
SMILES
C1CCC2(C1)C3=CC=CC=C3C(=S)O2
InChI
InChI=1S/C12H12OS/c14-11-9-5-1-2-6-10(9)12(13-11)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKey
QVNFABXIFFKYIQ-UHFFFAOYSA-N
Compound name
spiro[2-benzofuran-3,1'-cyclopentane]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.06088 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06816 143.7
[M+Na]+ 227.05010 153.5
[M-H]- 203.05360 151.6
[M+NH4]+ 222.09470 169.4
[M+K]+ 243.02404 150.9
[M+H-H2O]+ 187.05814 140.2
[M+HCOO]- 249.05908 160.9
[M+CH3COO]- 263.07473 158.0
[M+Na-2H]- 225.03555 146.7
[M]+ 204.06033 144.0
[M]- 204.06143 144.0
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.