CID 474294

2-(2-phenyl-1,3-dithiolan-4-yl)ethyl benzoate

Structural Information

Molecular Formula
C18H18O2S2
SMILES
C1C(SC(S1)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H18O2S2/c19-17(14-7-3-1-4-8-14)20-12-11-16-13-21-18(22-16)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2
InChIKey
XZLXHBVHXZLAKL-UHFFFAOYSA-N
Compound name
2-(2-phenyl-1,3-dithiolan-4-yl)ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07483 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08211 176.4
[M+Na]+ 353.06405 182.6
[M-H]- 329.06755 185.4
[M+NH4]+ 348.10865 192.5
[M+K]+ 369.03799 177.0
[M+H-H2O]+ 313.07209 169.5
[M+HCOO]- 375.07303 188.4
[M+CH3COO]- 389.08868 186.8
[M+Na-2H]- 351.04950 174.2
[M]+ 330.07428 177.8
[M]- 330.07538 177.8
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

No patent data available for this compound.