CID 5315162

6,7-dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5h-2-pyrindinium

Structural Information

Molecular Formula
C18H22NO2
SMILES
CC1CCC2=C1C=[N+](C=C2CO)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1
InChIKey
XLWXLZKPQFKGJS-UHFFFAOYSA-O
Compound name
4-[2-[4-(hydroxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

284.16504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.17232 170.5
[M+Na]+ 307.15426 178.0
[M-H]- 283.15776 174.7
[M+NH4]+ 302.19886 186.6
[M+K]+ 323.12820 166.7
[M+H-H2O]+ 267.16230 165.8
[M+HCOO]- 329.16324 188.4
[M+CH3COO]- 343.17889 191.3
[M+Na-2H]- 305.13971 174.4
[M]+ 284.16449 169.1
[M]- 284.16559 169.1
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.