CID 15954026

Methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

Structural Information

Molecular Formula
C12H12N2O5S2
SMILES
COC(=O)CSC1=NN=C(O1)CS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O5S2/c1-18-11(15)7-20-12-14-13-10(19-12)8-21(16,17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
BNCXRGXBGJZAPU-UHFFFAOYSA-N
Compound name
methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.01877 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02605 171.5
[M+Na]+ 351.00799 180.8
[M-H]- 327.01149 176.8
[M+NH4]+ 346.05259 184.0
[M+K]+ 366.98193 178.0
[M+H-H2O]+ 311.01603 164.7
[M+HCOO]- 373.01697 182.9
[M+CH3COO]- 387.03262 199.2
[M+Na-2H]- 348.99344 173.2
[M]+ 328.01822 179.2
[M]- 328.01932 179.2
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

No patent data available for this compound.