CID 46906986

Chembl1164094

Structural Information

Molecular Formula
C17H16N4O4
SMILES
CN(CC1=CC=C(C=C1)OC)C2=NC=NC(=C2[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C17H16N4O4/c1-20(10-12-5-7-13(24-2)8-6-12)17-16(21(22)23)15(18-11-19-17)14-4-3-9-25-14/h3-9,11H,10H2,1-2H3
InChIKey
YSUMNEBCQLSHLE-UHFFFAOYSA-N
Compound name
6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.11716 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12444 177.4
[M+Na]+ 363.10638 183.3
[M-H]- 339.10988 187.1
[M+NH4]+ 358.15098 187.3
[M+K]+ 379.08032 177.6
[M+H-H2O]+ 323.11442 171.0
[M+HCOO]- 385.11536 201.9
[M+CH3COO]- 399.13101 209.6
[M+Na-2H]- 361.09183 183.9
[M]+ 340.11661 179.9
[M]- 340.11771 179.9
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.