CID 11392294

Ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate

Structural Information

Molecular Formula
C11H12N4O4S
SMILES
CCOC(=O)CS(=O)(=O)C1=NN=NN1C2=CC=CC=C2
InChI
InChI=1S/C11H12N4O4S/c1-2-19-10(16)8-20(17,18)11-12-13-14-15(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
VBRKQLJQBBGBKF-UHFFFAOYSA-N
Compound name
ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.05792 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06520 164.9
[M+Na]+ 319.04714 174.6
[M-H]- 295.05064 167.4
[M+NH4]+ 314.09174 176.9
[M+K]+ 335.02108 171.5
[M+H-H2O]+ 279.05518 156.4
[M+HCOO]- 341.05612 179.7
[M+CH3COO]- 355.07177 195.3
[M+Na-2H]- 317.03259 167.8
[M]+ 296.05737 170.6
[M]- 296.05847 170.6
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.