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]+ 197.04532 139.3
[M+Na]+ 219.02726 147.8
[M-H]- 195.03076 146.2
[M+NH4]+ 214.07186 161.5
[M+K]+ 235.00120 143.7
[M+H-H2O]+ 179.03530 134.1
[M+HCOO]- 241.03624 152.5
[M+CH3COO]- 255.05189 152.6
[M+Na-2H]- 217.01271 138.9
[M]+ 196.03749 139.0
[M]- 196.03859 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