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]+ 292.19072 171.6
[M+Na]+ 314.17266 175.5
[M-H]- 290.17616 175.6
[M+NH4]+ 309.21726 187.1
[M+K]+ 330.14660 172.9
[M+H-H2O]+ 274.18070 163.0
[M+HCOO]- 336.18164 191.4
[M+CH3COO]- 350.19729 200.7
[M+Na-2H]- 312.15811 171.6
[M]+ 291.18289 173.4
[M]- 291.18399 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.