CID 6334459

Nsc636677

Structural Information

Molecular Formula
C21H22NO3
SMILES
C[N+]1(C/C(=C/C2=CC=C(C=C2)O)/C(=O)/C(=C\C3=CC=C(C=C3)O)/C1)C
InChI
InChI=1S/C21H21NO3/c1-22(2)13-17(11-15-3-7-19(23)8-4-15)21(25)18(14-22)12-16-5-9-20(24)10-6-16/h3-12H,13-14H2,1-2H3,(H-,23,24,25)/p+1
InChIKey
ACWXHLCWVVUBNY-UHFFFAOYSA-O
Compound name
(3Z,5Z)-3,5-bis[(4-hydroxyphenyl)methylidene]-1,1-dimethylpiperidin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.15997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16725 182.5
[M+Na]+ 359.14919 189.4
[M-H]- 335.15269 188.4
[M+NH4]+ 354.19379 195.3
[M+K]+ 375.12313 176.6
[M+H-H2O]+ 319.15723 176.4
[M+HCOO]- 381.15817 197.7
[M+CH3COO]- 395.17382 198.4
[M+Na-2H]- 357.13464 185.2
[M]+ 336.15942 176.5
[M]- 336.16052 176.5
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

No patent data available for this compound.