CID 47001

Brn 0209216

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC1CCCCN1CCOCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO3/c1-15-7-5-6-10-18(15)11-12-20-13-14-21-17(19)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3
InChIKey
HKCCFWTYDQUANZ-UHFFFAOYSA-N
Compound name
2-[2-(2-methylpiperidin-1-yl)ethoxy]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.18344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.190716 171.1
[M+Na]+ 314.172658 174.0
[M-H]- 290.176164 174.6
[M+NH4]+ 309.217263 184.5
[M+K]+ 330.146598 171.4
[M+H-H2O]+ 274.180700 161.8
[M+HCOO]- 336.181641 188.6
[M+CH3COO]- 350.197291 201.2
[M+Na-2H]- 312.158106 172.6
[M]+ 291.18289142 170.6
[M]- 291.18398858 170.6
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.