CID 60341

109513-52-2

Structural Information

Molecular Formula
C17H28NO3
SMILES
CC[N+](C)(CC)CCOC(=O)C(CCO)C1=CC=CC=C1
InChI
InChI=1S/C17H28NO3/c1-4-18(3,5-2)12-14-21-17(20)16(11-13-19)15-9-7-6-8-10-15/h6-10,16,19H,4-5,11-14H2,1-3H3/q+1
InChIKey
JSXWHAXOMLRDFN-UHFFFAOYSA-N
Compound name
diethyl-[2-(4-hydroxy-2-phenylbutanoyl)oxyethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.2069 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.21418 172.9
[M+Na]+ 317.19612 176.0
[M-H]- 293.19962 175.6
[M+NH4]+ 312.24072 187.8
[M+K]+ 333.17006 168.7
[M+H-H2O]+ 277.20416 168.7
[M+HCOO]- 339.20510 192.7
[M+CH3COO]- 353.22075 199.7
[M+Na-2H]- 315.18157 177.9
[M]+ 294.20635 174.9
[M]- 294.20745 174.9
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.