CID 479249

4-(2'-ethylimidazolyl)-6-[n-(4'-trimethylacetyloxybutyl)amino]-5-nitropyrimidine

Structural Information

Molecular Formula
C18H26N6O4
SMILES
CC(C)(C)C(=O)OCCCCNC1=NC=NC(=C1[N+](=O)[O-])CCC2=NC=CN2
InChI
InChI=1S/C18H26N6O4/c1-18(2,3)17(25)28-11-5-4-8-21-16-15(24(26)27)13(22-12-23-16)6-7-14-19-9-10-20-14/h9-10,12H,4-8,11H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKey
MCIXFTCXLRCWDG-UHFFFAOYSA-N
Compound name
4-[[6-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-yl]amino]butyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.20154 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20882 192.2
[M+Na]+ 413.19076 195.4
[M-H]- 389.19426 192.7
[M+NH4]+ 408.23536 197.9
[M+K]+ 429.16470 187.4
[M+H-H2O]+ 373.19880 186.1
[M+HCOO]- 435.19974 209.3
[M+CH3COO]- 449.21539 213.6
[M+Na-2H]- 411.17621 197.8
[M]+ 390.20099 192.4
[M]- 390.20209 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.