CID 479243

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

Structural Information

Molecular Formula
C13H19ClN4O4
SMILES
CC(C)(C)C(=O)OCCCCNC1=C(C(=NC=N1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H19ClN4O4/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,(H,15,16,17)
InChIKey
MVIGDMATBISXEI-UHFFFAOYSA-N
Compound name
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]butyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1095 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11678 174.3
[M+Na]+ 353.09872 180.3
[M-H]- 329.10222 175.2
[M+NH4]+ 348.14332 185.6
[M+K]+ 369.07266 173.2
[M+H-H2O]+ 313.10676 171.6
[M+HCOO]- 375.10770 190.6
[M+CH3COO]- 389.12335 203.6
[M+Na-2H]- 351.08417 180.8
[M]+ 330.10895 177.9
[M]- 330.11005 177.9
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.