CID 103096

(3-aminophenyl)diethanolamine dibenzoate

Structural Information

Molecular Formula
C24H24N2O4
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCOC(=O)C2=CC=CC=C2)C3=CC=CC(=C3)N
InChI
InChI=1S/C24H24N2O4/c25-21-12-7-13-22(18-21)26(14-16-29-23(27)19-8-3-1-4-9-19)15-17-30-24(28)20-10-5-2-6-11-20/h1-13,18H,14-17,25H2
InChIKey
HVBRMCOTFDAFOM-UHFFFAOYSA-N
Compound name
2-[3-amino-N-(2-benzoyloxyethyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1736 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.180876 198.5
[M+Na]+ 427.162818 200.6
[M-H]- 403.166324 207.7
[M+NH4]+ 422.207423 207.4
[M+K]+ 443.136758 197.6
[M+H-H2O]+ 387.170860 187.1
[M+HCOO]- 449.171801 221.6
[M+CH3COO]- 463.187451 228.7
[M+Na-2H]- 425.148266 199.8
[M]+ 404.17305142 200.1
[M]- 404.17414858 200.1
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.