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]+ 341.198526 185.6
[M+Na]+ 363.180468 189.3
[M-H]- 339.183974 193.3
[M+NH4]+ 358.225073 200.3
[M+K]+ 379.154408 180.2
[M+H-H2O]+ 323.188510 178.9
[M+HCOO]- 385.189451 203.8
[M+CH3COO]- 399.205101 202.0
[M+Na-2H]- 361.165916 187.7
[M]+ 340.19070142 183.9
[M]- 340.19179858 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.