CID 52257

2-(pyrrolidinyl)ethyl o-butoxybenzoate

Structural Information

Molecular Formula
C17H25NO3
SMILES
CCCCOC1=CC=CC=C1C(=O)OCCN2CCCC2
InChI
InChI=1S/C17H25NO3/c1-2-3-13-20-16-9-5-4-8-15(16)17(19)21-14-12-18-10-6-7-11-18/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKey
KQESKWPZXUYZEE-UHFFFAOYSA-N
Compound name
2-pyrrolidin-1-ylethyl 2-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.18344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.190716 171.6
[M+Na]+ 314.172658 175.5
[M-H]- 290.176164 175.6
[M+NH4]+ 309.217263 187.1
[M+K]+ 330.146598 172.9
[M+H-H2O]+ 274.180700 163.0
[M+HCOO]- 336.181641 191.4
[M+CH3COO]- 350.197291 200.7
[M+Na-2H]- 312.158106 171.6
[M]+ 291.18289142 173.4
[M]- 291.18398858 173.4
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

No patent data available for this compound.