CID 31708

1,3-dithiolane, 2-(p-tolyl)-

Structural Information

Molecular Formula
C10H12S2
SMILES
CC1=CC=C(C=C1)C2SCCS2
InChI
InChI=1S/C10H12S2/c1-8-2-4-9(5-3-8)10-11-6-7-12-10/h2-5,10H,6-7H2,1H3
InChIKey
VKEBWCZVWZDPKV-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

196.03804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.045316 139.3
[M+Na]+ 219.027258 147.8
[M-H]- 195.030764 146.2
[M+NH4]+ 214.071863 161.5
[M+K]+ 235.001198 143.7
[M+H-H2O]+ 179.035300 134.1
[M+HCOO]- 241.036241 152.5
[M+CH3COO]- 255.051891 152.6
[M+Na-2H]- 217.012706 138.9
[M]+ 196.03749142 139.0
[M]- 196.03858858 139.0
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