CID 11971496

Brn 5773058

Structural Information

Molecular Formula
C17H28N2O6S
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)CCN2CCN(CC2)CCO)OC)OC
InChI
InChI=1S/C17H28N2O6S/c1-23-14-4-5-15(17(25-3)16(14)24-2)26(21,22)13-11-19-8-6-18(7-9-19)10-12-20/h4-5,20H,6-13H2,1-3H3
InChIKey
YYPOZNOBTXSDJG-UHFFFAOYSA-N
Compound name
2-[4-[2-(2,3,4-trimethoxyphenyl)sulfonylethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1668 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17408 189.7
[M+Na]+ 411.15602 194.8
[M-H]- 387.15952 191.5
[M+NH4]+ 406.20062 198.3
[M+K]+ 427.12996 191.7
[M+H-H2O]+ 371.16406 181.0
[M+HCOO]- 433.16500 199.5
[M+CH3COO]- 447.18065 214.9
[M+Na-2H]- 409.14147 189.3
[M]+ 388.16625 195.1
[M]- 388.16735 195.1
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.