CID 50965

70070-03-0

Structural Information

Molecular Formula
C20H26NO3
SMILES
C[N+](C)(CC1=CC=CC=C1)C2C3=CC(=C(C=C3CCO2)OC)OC
InChI
InChI=1S/C20H26NO3/c1-21(2,14-15-8-6-5-7-9-15)20-17-13-19(23-4)18(22-3)12-16(17)10-11-24-20/h5-9,12-13,20H,10-11,14H2,1-4H3/q+1
InChIKey
RZCKQAQERQQBOK-UHFFFAOYSA-N
Compound name
benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.19125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19853 179.2
[M+Na]+ 351.18047 184.7
[M-H]- 327.18397 188.4
[M+NH4]+ 346.22507 193.2
[M+K]+ 367.15441 177.6
[M+H-H2O]+ 311.18851 173.2
[M+HCOO]- 373.18945 198.4
[M+CH3COO]- 387.20510 209.1
[M+Na-2H]- 349.16592 187.8
[M]+ 328.19070 181.1
[M]- 328.19180 181.1
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.