CID 27483

Benzoic acid, p-isobutoxy-, 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]+ 294.206376 173.8
[M+Na]+ 316.188318 177.7
[M-H]- 292.191824 177.8
[M+NH4]+ 311.232923 189.6
[M+K]+ 332.162258 177.2
[M+H-H2O]+ 276.196360 166.0
[M+HCOO]- 338.197301 196.1
[M+CH3COO]- 352.212951 211.1
[M+Na-2H]- 314.173766 174.0
[M]+ 293.19855142 179.8
[M]- 293.19964858 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.