CID 55018

2-(2,4-xylyl)-1,3-dithiolane

Structural Information

Molecular Formula
C11H14S2
SMILES
CC1=CC(=C(C=C1)C2SCCS2)C
InChI
InChI=1S/C11H14S2/c1-8-3-4-10(9(2)7-8)11-12-5-6-13-11/h3-4,7,11H,5-6H2,1-2H3
InChIKey
TYVFJOFGAWUPTR-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.0537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06098 143.0
[M+Na]+ 233.04292 151.9
[M-H]- 209.04642 150.0
[M+NH4]+ 228.08752 164.9
[M+K]+ 249.01686 147.5
[M+H-H2O]+ 193.05096 137.9
[M+HCOO]- 255.05190 155.8
[M+CH3COO]- 269.06755 156.2
[M+Na-2H]- 231.02837 141.5
[M]+ 210.05315 143.5
[M]- 210.05425 143.5
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

patents stripe