CID 3080160

Ethanol, 2-((4-(4-morpholinyl)-6-propyl-1,3,5-triazin-2-yl)amino)-, benzoate (ester)

Structural Information

Molecular Formula
C19H25N5O3
SMILES
CCCC1=NC(=NC(=N1)N2CCOCC2)NCCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H25N5O3/c1-2-6-16-21-18(23-19(22-16)24-10-13-26-14-11-24)20-9-12-27-17(25)15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,21,22,23)
InChIKey
BEMCVQCGVKHETF-UHFFFAOYSA-N
Compound name
2-[(4-morpholin-4-yl-6-propyl-1,3,5-triazin-2-yl)amino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.19574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.203016 191.0
[M+Na]+ 394.184958 194.3
[M-H]- 370.188464 194.4
[M+NH4]+ 389.229563 194.8
[M+K]+ 410.158898 190.6
[M+H-H2O]+ 354.193000 177.5
[M+HCOO]- 416.193941 204.8
[M+CH3COO]- 430.209591 217.9
[M+Na-2H]- 392.170406 194.4
[M]+ 371.19519142 190.0
[M]- 371.19628858 190.0
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.