CID 6604889

201038-74-6

Structural Information

Molecular Formula
C18H28N2O3S
SMILES
CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O
InChI
InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
InChIKey
HWKROQUZSKPIKQ-MRXNPFEDSA-N
Compound name
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

207
References

77
Patents

352.18207 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18935 184.9
[M+Na]+ 375.17129 189.2
[M-H]- 351.17479 189.6
[M+NH4]+ 370.21589 196.5
[M+K]+ 391.14523 184.2
[M+H-H2O]+ 335.17933 176.7
[M+HCOO]- 397.18027 193.4
[M+CH3COO]- 411.19592 206.7
[M+Na-2H]- 373.15674 181.7
[M]+ 352.18152 181.8
[M]- 352.18262 181.8
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

patents stripe