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 189.7
[M+Na]+ 378.21520 192.4
[M-H]- 354.21870 195.7
[M+NH4]+ 373.25980 201.4
[M+K]+ 394.18914 188.9
[M+H-H2O]+ 338.22324 179.7
[M+HCOO]- 400.22418 213.5
[M+CH3COO]- 414.23983 226.0
[M+Na-2H]- 376.20065 189.7
[M]+ 355.22543 190.5
[M]- 355.22653 190.5
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.