CID 21829

4-methyl-2-phenyl-1,3-dithiolane

Structural Information

Molecular Formula
C10H12S2
SMILES
CC1CSC(S1)C2=CC=CC=C2
InChI
InChI=1S/C10H12S2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey
XVRIROCKGOEPAW-UHFFFAOYSA-N
Compound name
4-methyl-2-phenyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

196.03804 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe