CID 21992

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

Structural Information

Molecular Formula
C10H12S2
SMILES
CC1(SCCS1)C2=CC=CC=C2
InChI
InChI=1S/C10H12S2/c1-10(11-7-8-12-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
NCOLUSQXCWLHEK-UHFFFAOYSA-N
Compound name
2-methyl-2-phenyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

196.03804 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04532 139.5
[M+Na]+ 219.02726 147.9
[M-H]- 195.03076 146.1
[M+NH4]+ 214.07186 163.3
[M+K]+ 235.00120 144.1
[M+H-H2O]+ 179.03530 134.7
[M+HCOO]- 241.03624 152.7
[M+CH3COO]- 255.05189 152.8
[M+Na-2H]- 217.01271 141.1
[M]+ 196.03749 139.2
[M]- 196.03859 139.2
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