CID 15942041

2uhx8nm35z

Structural Information

Molecular Formula
C20H26N2O2
SMILES
C[C@H]1CCCN(C1)CCCOC2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]
InChI
InChI=1S/C20H26N2O2/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3/t17-/m0/s1
InChIKey
ACQXFQGMLFJXEI-KRWDZBQOSA-N
Compound name
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

326.19943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.206706 182.7
[M+Na]+ 349.188648 186.1
[M-H]- 325.192154 186.9
[M+NH4]+ 344.233253 192.1
[M+K]+ 365.162588 176.0
[M+H-H2O]+ 309.196690 176.0
[M+HCOO]- 371.197631 198.4
[M+CH3COO]- 385.213281 200.2
[M+Na-2H]- 347.174096 186.1
[M]+ 326.19888142 177.7
[M]- 326.19997858 177.7
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

patents stripe