CID 479246

4-(cyclopropylamino)-6-[n-(3'-trimethylacetyloxybutyl)amino]-5-nitropyrimidine

Structural Information

Molecular Formula
C16H25N5O4
SMILES
CC(C)(C)C(=O)OCCCCNC1=C(C(=NC=N1)NC2CC2)[N+](=O)[O-]
InChI
InChI=1S/C16H25N5O4/c1-16(2,3)15(22)25-9-5-4-8-17-13-12(21(23)24)14(19-10-18-13)20-11-6-7-11/h10-11H,4-9H2,1-3H3,(H2,17,18,19,20)
InChIKey
JQIRIWUBLTXOAR-UHFFFAOYSA-N
Compound name
4-[[6-(cyclopropylamino)-5-nitropyrimidin-4-yl]amino]butyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.19064 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19792 179.0
[M+Na]+ 374.17986 184.2
[M-H]- 350.18336 183.5
[M+NH4]+ 369.22446 183.8
[M+K]+ 390.15380 175.7
[M+H-H2O]+ 334.18790 174.9
[M+HCOO]- 396.18884 200.6
[M+CH3COO]- 410.20449 214.4
[M+Na-2H]- 372.16531 185.9
[M]+ 351.19009 182.0
[M]- 351.19119 182.0
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.