CID 46907013

Chembl1165746

Structural Information

Molecular Formula
C17H15N5O5
SMILES
COC1=CC=C(C=C1)CNC2=NC(=NC(=C2NC=O)C3=CC=CO3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N5O5/c1-26-12-6-4-11(5-7-12)9-18-16-15(19-10-23)14(13-3-2-8-27-13)20-17(21-16)22(24)25/h2-8,10H,9H2,1H3,(H,19,23)(H,18,20,21)
InChIKey
WZWRSQZZXGQDNG-UHFFFAOYSA-N
Compound name
N-[4-(furan-2-yl)-6-[(4-methoxyphenyl)methylamino]-2-nitropyrimidin-5-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

369.10733 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11461 181.4
[M+Na]+ 392.09655 187.0
[M-H]- 368.10005 190.1
[M+NH4]+ 387.14115 189.2
[M+K]+ 408.07049 180.0
[M+H-H2O]+ 352.10459 174.8
[M+HCOO]- 414.10553 206.7
[M+CH3COO]- 428.12118 214.0
[M+Na-2H]- 390.08200 189.2
[M]+ 369.10678 183.1
[M]- 369.10788 183.1
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.