CID 26361

P-(hexyloxy)benzoic acid 2-diethylaminoethyl ester hydrochloride

Structural Information

Molecular Formula
C19H31NO3
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC
InChI
InChI=1S/C19H31NO3/c1-4-7-8-9-15-22-18-12-10-17(11-13-18)19(21)23-16-14-20(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3
InChIKey
FJLIJPPHCRTBKL-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.2304 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.23768 182.9
[M+Na]+ 344.21962 186.1
[M-H]- 320.22312 186.3
[M+NH4]+ 339.26422 197.5
[M+K]+ 360.19356 184.6
[M+H-H2O]+ 304.22766 174.4
[M+HCOO]- 366.22860 205.4
[M+CH3COO]- 380.24425 216.1
[M+Na-2H]- 342.20507 183.2
[M]+ 321.22985 190.2
[M]- 321.23095 190.2
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.