CID 3041626

Ml 1030

Structural Information

Molecular Formula
C19H19F3N4O5
SMILES
CC(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C19H19F3N4O5/c1-11(31-13-6-4-5-12(9-13)19(20,21)22)17(28)30-8-7-26-10-23-15-14(26)16(27)25(3)18(29)24(15)2/h4-6,9-11H,7-8H2,1-3H3
InChIKey
YBURAXFNYSJMIL-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[3-(trifluoromethyl)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.13077 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13805 199.5
[M+Na]+ 463.11999 211.2
[M-H]- 439.12349 200.0
[M+NH4]+ 458.16459 206.7
[M+K]+ 479.09393 206.4
[M+H-H2O]+ 423.12803 187.4
[M+HCOO]- 485.12897 213.1
[M+CH3COO]- 499.14462 229.2
[M+Na-2H]- 461.10544 199.3
[M]+ 440.13022 205.4
[M]- 440.13132 205.4
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.