CID 97562

4-(1,3-dithiolan-2-yl)phenol

Structural Information

Molecular Formula
C9H10OS2
SMILES
C1CSC(S1)C2=CC=C(C=C2)O
InChI
InChI=1S/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2
InChIKey
LTNPCGWCUVDEEY-UHFFFAOYSA-N
Compound name
4-(1,3-dithiolan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

23
Patents

198.0173 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02458 137.4
[M+Na]+ 221.00652 148.6
[M+NH4]+ 216.05112 148.1
[M+K]+ 236.98046 139.9
[M-H]- 197.01002 141.8
[M+Na-2H]- 218.99197 143.6
[M]+ 198.01675 141.2
[M]- 198.01785 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe