CID 3044480

1,2,5,6-tetrahydro-1-(3,4,5-trimethoxyphenyl)-1,4,5-trimethylpyridinium chloride

Structural Information

Molecular Formula
C18H28NO3
SMILES
CC1=C(C[N+](CC1)(C)CC2=CC(=C(C(=C2)OC)OC)OC)C
InChI
InChI=1S/C18H28NO3/c1-13-7-8-19(3,11-14(13)2)12-15-9-16(20-4)18(22-6)17(10-15)21-5/h9-10H,7-8,11-12H2,1-6H3/q+1
InChIKey
KVKCYHWCNZVHLB-UHFFFAOYSA-N
Compound name
1,4,5-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

306.2069 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.21418 172.4
[M+Na]+ 329.19612 180.4
[M-H]- 305.19962 178.3
[M+NH4]+ 324.24072 188.8
[M+K]+ 345.17006 172.3
[M+H-H2O]+ 289.20416 167.5
[M+HCOO]- 351.20510 191.4
[M+CH3COO]- 365.22075 202.0
[M+Na-2H]- 327.18157 176.6
[M]+ 306.20635 175.4
[M]- 306.20745 175.4
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