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

61
Patents

326.19943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 182.7
[M+Na]+ 349.18865 186.1
[M-H]- 325.19215 186.9
[M+NH4]+ 344.23325 192.1
[M+K]+ 365.16259 176.0
[M+H-H2O]+ 309.19669 176.0
[M+HCOO]- 371.19763 198.4
[M+CH3COO]- 385.21328 200.2
[M+Na-2H]- 347.17410 186.1
[M]+ 326.19888 177.7
[M]- 326.19998 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