CID 30180

Benzoic acid, p-pentyloxy-, 2-diethylaminoethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H29NO3
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC
InChI
InChI=1S/C18H29NO3/c1-4-7-8-14-21-17-11-9-16(10-12-17)18(20)22-15-13-19(5-2)6-3/h9-12H,4-8,13-15H2,1-3H3
InChIKey
LLIMMFOKQKIGSX-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22203 178.2
[M+Na]+ 330.20397 181.9
[M-H]- 306.20747 181.9
[M+NH4]+ 325.24857 193.5
[M+K]+ 346.17791 180.6
[M+H-H2O]+ 290.21201 170.0
[M+HCOO]- 352.21295 201.2
[M+CH3COO]- 366.22860 213.2
[M+Na-2H]- 328.18942 179.1
[M]+ 307.21420 185.2
[M]- 307.21530 185.2
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.