CID 3042421

1,4-benzenedicarboxylic acid, 2-((diethylamino)sulfonyl)-, diphenyl ester

Structural Information

Molecular Formula
C24H23NO6S
SMILES
CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)OC2=CC=CC=C2)C(=O)OC3=CC=CC=C3
InChI
InChI=1S/C24H23NO6S/c1-3-25(4-2)32(28,29)22-17-18(23(26)30-19-11-7-5-8-12-19)15-16-21(22)24(27)31-20-13-9-6-10-14-20/h5-17H,3-4H2,1-2H3
InChIKey
IEUPFNNHRUUIAJ-UHFFFAOYSA-N
Compound name
diphenyl 2-(diethylsulfamoyl)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1246 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13188 207.0
[M+Na]+ 476.11382 211.2
[M-H]- 452.11732 217.3
[M+NH4]+ 471.15842 215.2
[M+K]+ 492.08776 208.5
[M+H-H2O]+ 436.12186 196.6
[M+HCOO]- 498.12280 223.9
[M+CH3COO]- 512.13845 232.1
[M+Na-2H]- 474.09927 208.0
[M]+ 453.12405 213.9
[M]- 453.12515 213.9
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.