CID 244682

(2,2-dimethyl-1,3-dithiolan-4-yl)methyl benzoate

Structural Information

Molecular Formula
C13H16O2S2
SMILES
CC1(SCC(S1)COC(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C13H16O2S2/c1-13(2)16-9-11(17-13)8-15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKey
YZMRYESHWIYJDP-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-dithiolan-4-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.05917 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06645 159.5
[M+Na]+ 291.04839 166.8
[M-H]- 267.05189 165.8
[M+NH4]+ 286.09299 180.3
[M+K]+ 307.02233 163.1
[M+H-H2O]+ 251.05643 154.4
[M+HCOO]- 313.05737 171.1
[M+CH3COO]- 327.07302 192.1
[M+Na-2H]- 289.03384 158.7
[M]+ 268.05862 162.0
[M]- 268.05972 162.0
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

No patent data available for this compound.