CID 27483

P-isobutoxybenzoic acid 2-diethylaminoethyl ester hydrochloride

Structural Information

Molecular Formula
C17H27NO3
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)OCC(C)C
InChI
InChI=1S/C17H27NO3/c1-5-18(6-2)11-12-20-17(19)15-7-9-16(10-8-15)21-13-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3
InChIKey
KBOIKZATBIQPES-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 173.8
[M+Na]+ 316.18832 177.7
[M-H]- 292.19182 177.8
[M+NH4]+ 311.23292 189.6
[M+K]+ 332.16226 177.2
[M+H-H2O]+ 276.19636 166.0
[M+HCOO]- 338.19730 196.1
[M+CH3COO]- 352.21295 211.1
[M+Na-2H]- 314.17377 174.0
[M]+ 293.19855 179.8
[M]- 293.19965 179.8
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.