CID 71300711

102584-71-4

Structural Information

Molecular Formula
C21H26NO3
SMILES
C[N+]1(CCCC1)C(COC(=O)C2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C21H26NO3/c1-22(14-6-7-15-22)20(17-8-4-3-5-9-17)16-25-21(23)18-10-12-19(24-2)13-11-18/h3-5,8-13,20H,6-7,14-16H2,1-2H3/q+1
InChIKey
IRADWEUTQTUJJS-UHFFFAOYSA-N
Compound name
[2-(1-methylpyrrolidin-1-ium-1-yl)-2-phenylethyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.19125 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.19853 185.6
[M+Na]+ 363.18047 189.3
[M-H]- 339.18397 193.3
[M+NH4]+ 358.22507 200.3
[M+K]+ 379.15441 180.2
[M+H-H2O]+ 323.18851 178.9
[M+HCOO]- 385.18945 203.8
[M+CH3COO]- 399.20510 202.0
[M+Na-2H]- 361.16592 187.7
[M]+ 340.19070 183.9
[M]- 340.19180 183.9
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.