CID 16729026

Chembl225757

Structural Information

Molecular Formula
C18H30N2O5S
SMILES
CCC(CO)N1CCN(C1OS(=O)(=O)C2=CC=C(C=C2)C)C(CC)CO
InChI
InChI=1S/C18H30N2O5S/c1-4-15(12-21)19-10-11-20(16(5-2)13-22)18(19)25-26(23,24)17-8-6-14(3)7-9-17/h6-9,15-16,18,21-22H,4-5,10-13H2,1-3H3
InChIKey
DBQVPWCJUMTVPX-UHFFFAOYSA-N
Compound name
[1,3-bis(1-hydroxybutan-2-yl)imidazolidin-2-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.18753 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19481 191.6
[M+Na]+ 409.17675 195.6
[M-H]- 385.18025 192.4
[M+NH4]+ 404.22135 201.4
[M+K]+ 425.15069 192.2
[M+H-H2O]+ 369.18479 184.3
[M+HCOO]- 431.18573 199.7
[M+CH3COO]- 445.20138 213.1
[M+Na-2H]- 407.16220 187.2
[M]+ 386.18698 194.9
[M]- 386.18808 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.