CID 49983

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

Structural Information

Molecular Formula
C10H12S2
SMILES
CC1=CC=CC=C1C2SCCS2
InChI
InChI=1S/C10H12S2/c1-8-4-2-3-5-9(8)10-11-6-7-12-10/h2-5,10H,6-7H2,1H3
InChIKey
SODQYAOEKCMRBY-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

196.03804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04532 138.4
[M+Na]+ 219.02726 150.4
[M+NH4]+ 214.07186 149.8
[M+K]+ 235.00120 140.7
[M-H]- 195.03076 143.7
[M+Na-2H]- 217.01271 145.3
[M]+ 196.03749 142.7
[M]- 196.03859 142.7
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

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