CID 113617

Brn 5632306

Structural Information

Molecular Formula
C19H25NO5S
SMILES
CN(CCS(=O)(=O)C1=CC(=C(C(=C1)OC)OC)OC)CC2=CC=CC=C2
InChI
InChI=1S/C19H25NO5S/c1-20(14-15-8-6-5-7-9-15)10-11-26(21,22)16-12-17(23-2)19(25-4)18(13-16)24-3/h5-9,12-13H,10-11,14H2,1-4H3
InChIKey
GYIKTPXZXCJXBN-UHFFFAOYSA-N
Compound name
N-benzyl-N-methyl-2-(3,4,5-trimethoxyphenyl)sulfonylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.14536 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15264 188.5
[M+Na]+ 402.13458 194.9
[M-H]- 378.13808 196.5
[M+NH4]+ 397.17918 201.2
[M+K]+ 418.10852 192.7
[M+H-H2O]+ 362.14262 179.6
[M+HCOO]- 424.14356 207.2
[M+CH3COO]- 438.15921 221.5
[M+Na-2H]- 400.12003 190.3
[M]+ 379.14481 198.3
[M]- 379.14591 198.3
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.