CID 479252

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

Structural Information

Molecular Formula
C13H21N5O4
SMILES
CC(C)(C)C(=O)OCCCCNC1=NC=NC(=C1[N+](=O)[O-])N
InChI
InChI=1S/C13H21N5O4/c1-13(2,3)12(19)22-7-5-4-6-15-11-9(18(20)21)10(14)16-8-17-11/h8H,4-7H2,1-3H3,(H3,14,15,16,17)
InChIKey
KVIFSFYIHQPEHQ-UHFFFAOYSA-N
Compound name
4-[(6-amino-5-nitropyrimidin-4-yl)amino]butyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.15936 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.16664 170.4
[M+Na]+ 334.14858 175.1
[M-H]- 310.15208 171.1
[M+NH4]+ 329.19318 181.0
[M+K]+ 350.12252 169.2
[M+H-H2O]+ 294.15662 166.5
[M+HCOO]- 356.15756 191.7
[M+CH3COO]- 370.17321 204.3
[M+Na-2H]- 332.13403 177.2
[M]+ 311.15881 170.2
[M]- 311.15991 170.2
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.