CID 3051141

67293-22-5

Structural Information

Molecular Formula
C21H29N3O2
SMILES
CCN(CCCCOC(=O)C1=CC(=CC(=C1)N)N)CCC2=CC=CC=C2
InChI
InChI=1S/C21H29N3O2/c1-2-24(12-10-17-8-4-3-5-9-17)11-6-7-13-26-21(25)18-14-19(22)16-20(23)15-18/h3-5,8-9,14-16H,2,6-7,10-13,22-23H2,1H3
InChIKey
YCINISOGBAEGAM-UHFFFAOYSA-N
Compound name
4-[ethyl(2-phenylethyl)amino]butyl 3,5-diaminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.22598 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.23326 190.7
[M+Na]+ 378.21520 200.3
[M+NH4]+ 373.25980 196.8
[M+K]+ 394.18914 193.2
[M-H]- 354.21870 195.7
[M+Na-2H]- 376.20065 196.9
[M]+ 355.22543 193.2
[M]- 355.22653 193.2
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.