CID 16075060

Ethyl 4,6-diamino-2-[2-(4-nitroanilino)-2-oxo-ethyl]sulfanyl-pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C15H16N6O5S
SMILES
CCOC(=O)C1=C(N=C(N=C1N)SCC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C15H16N6O5S/c1-2-26-14(23)11-12(16)19-15(20-13(11)17)27-7-10(22)18-8-3-5-9(6-4-8)21(24)25/h3-6H,2,7H2,1H3,(H,18,22)(H4,16,17,19,20)
InChIKey
YZCKDBCFVXFVJC-UHFFFAOYSA-N
Compound name
ethyl 4,6-diamino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.0903 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09758 182.8
[M+Na]+ 415.07952 186.8
[M-H]- 391.08302 186.2
[M+NH4]+ 410.12412 189.1
[M+K]+ 431.05346 178.4
[M+H-H2O]+ 375.08756 177.0
[M+HCOO]- 437.08850 200.4
[M+CH3COO]- 451.10415 218.8
[M+Na-2H]- 413.06497 186.1
[M]+ 392.08975 181.8
[M]- 392.09085 181.8
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.