CID 210045

Brn 5392434

Structural Information

Molecular Formula
C19H21NO5S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C19H21NO5S/c1-13(2)26(22,23)16-6-4-15(5-7-16)19(21)20-10-9-14-3-8-17-18(11-14)25-12-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,21)
InChIKey
ZEADYDVSCVEYJF-UHFFFAOYSA-N
Compound name
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.11404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12132 187.7
[M+Na]+ 398.10326 193.8
[M-H]- 374.10676 196.5
[M+NH4]+ 393.14786 199.8
[M+K]+ 414.07720 192.7
[M+H-H2O]+ 358.11130 181.3
[M+HCOO]- 420.11224 201.9
[M+CH3COO]- 434.12789 215.9
[M+Na-2H]- 396.08871 190.2
[M]+ 375.11349 193.5
[M]- 375.11459 193.5
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.