CID 58887

Hexanoic acid, 3-hydroxy-2-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H29NO3
SMILES
CCCC(C(C1=CC=CC=C1)C(=O)OCCN(CC)CC)O
InChI
InChI=1S/C18H29NO3/c1-4-10-16(20)17(15-11-8-7-9-12-15)18(21)22-14-13-19(5-2)6-3/h7-9,11-12,16-17,20H,4-6,10,13-14H2,1-3H3
InChIKey
JSWYFCQVTWETCC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-hydroxy-2-phenylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.222026 179.6
[M+Na]+ 330.203968 181.4
[M-H]- 306.207474 181.7
[M+NH4]+ 325.248573 193.7
[M+K]+ 346.177908 180.3
[M+H-H2O]+ 290.212010 171.7
[M+HCOO]- 352.212951 199.0
[M+CH3COO]- 366.228601 211.2
[M+Na-2H]- 328.189416 178.2
[M]+ 307.21420142 183.0
[M]- 307.21529858 183.0
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.