CID 213750

Phenol, m-(1,3-dithiolan-2-yl)-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 138.9
[M+Na]+ 221.00652 147.2
[M-H]- 197.01002 144.4
[M+NH4]+ 216.05112 160.2
[M+K]+ 236.98046 142.8
[M+H-H2O]+ 181.01456 134.1
[M+HCOO]- 243.01550 151.2
[M+CH3COO]- 257.03115 151.7
[M+Na-2H]- 218.99197 138.8
[M]+ 198.01675 137.9
[M]- 198.01785 137.9
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