CID 54874

2-(3-methoxyphenyl)-1,3-dithiolane

Structural Information

Molecular Formula
C10H12OS2
SMILES
COC1=CC=CC(=C1)C2SCCS2
InChI
InChI=1S/C10H12OS2/c1-11-9-4-2-3-8(7-9)10-12-5-6-13-10/h2-4,7,10H,5-6H2,1H3
InChIKey
VTSCPSVBOXKMAI-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

212.03296 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04024 143.3
[M+Na]+ 235.02218 151.6
[M-H]- 211.02568 150.1
[M+NH4]+ 230.06678 164.8
[M+K]+ 250.99612 147.9
[M+H-H2O]+ 195.03022 138.0
[M+HCOO]- 257.03116 156.8
[M+CH3COO]- 271.04681 156.4
[M+Na-2H]- 233.00763 143.1
[M]+ 212.03241 144.4
[M]- 212.03351 144.4
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