CID 58832

Benzoic acid, p-(5-(p-aminophenoxy)pentyloxy)-, hydrochloride

Structural Information

Molecular Formula
C18H21NO4
SMILES
C1=CC(=CC=C1C(=O)O)OCCCCCOC2=CC=C(C=C2)N
InChI
InChI=1S/C18H21NO4/c19-15-6-10-17(11-7-15)23-13-3-1-2-12-22-16-8-4-14(5-9-16)18(20)21/h4-11H,1-3,12-13,19H2,(H,20,21)
InChIKey
NBIKXYJYOUJSER-UHFFFAOYSA-N
Compound name
4-[5-(4-aminophenoxy)pentoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

315.14706 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.3
[M+Na]+ 338.13628 179.2
[M-H]- 314.13978 178.6
[M+NH4]+ 333.18088 187.1
[M+K]+ 354.11022 175.5
[M+H-H2O]+ 298.14432 165.6
[M+HCOO]- 360.14526 196.1
[M+CH3COO]- 374.16091 206.5
[M+Na-2H]- 336.12173 176.4
[M]+ 315.14651 176.2
[M]- 315.14761 176.2
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

patents stripe