CID 372634

Nsc648083

Structural Information

Molecular Formula
C19H20O2S2
SMILES
COC(=O)CC(C1=CC=CC=C1)C2(SCCS2)C3=CC=CC=C3
InChI
InChI=1S/C19H20O2S2/c1-21-18(20)14-17(15-8-4-2-5-9-15)19(22-12-13-23-19)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3
InChIKey
XJHLTJCCTLDNSI-UHFFFAOYSA-N
Compound name
methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.09048 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09776 181.6
[M+Na]+ 367.07970 186.9
[M-H]- 343.08320 190.2
[M+NH4]+ 362.12430 198.7
[M+K]+ 383.05364 182.0
[M+H-H2O]+ 327.08774 174.9
[M+HCOO]- 389.08868 192.2
[M+CH3COO]- 403.10433 191.4
[M+Na-2H]- 365.06515 180.1
[M]+ 344.08993 182.8
[M]- 344.09103 182.8
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.