CID 46906985

Chembl1165525

Structural Information

Molecular Formula
C16H14N4O4
SMILES
COC1=CC=C(C=C1)CNC2=NC=NC(=C2[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C16H14N4O4/c1-23-12-6-4-11(5-7-12)9-17-16-15(20(21)22)14(18-10-19-16)13-3-2-8-24-13/h2-8,10H,9H2,1H3,(H,17,18,19)
InChIKey
NTIIBBKUEBGOKT-UHFFFAOYSA-N
Compound name
6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10878 172.1
[M+Na]+ 349.09072 178.3
[M-H]- 325.09422 180.6
[M+NH4]+ 344.13532 182.0
[M+K]+ 365.06466 171.5
[M+H-H2O]+ 309.09876 166.0
[M+HCOO]- 371.09970 196.5
[M+CH3COO]- 385.11535 203.4
[M+Na-2H]- 347.07617 179.9
[M]+ 326.10095 173.2
[M]- 326.10205 173.2
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.