CID 3011940

Chembl363121

Structural Information

Molecular Formula
C15H16N2O7
SMILES
COC1=CC(=CC(=C1OC)OC)CNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C15H16N2O7/c1-21-11-6-9(7-12(22-2)14(11)23-3)8-16-15(18)10-4-5-13(24-10)17(19)20/h4-7H,8H2,1-3H3,(H,16,18)
InChIKey
HVQGBSVGOJUTCJ-UHFFFAOYSA-N
Compound name
5-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

336.09576 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10304 174.4
[M+Na]+ 359.08498 180.5
[M-H]- 335.08848 182.5
[M+NH4]+ 354.12958 187.2
[M+K]+ 375.05892 176.6
[M+H-H2O]+ 319.09302 171.1
[M+HCOO]- 381.09396 200.2
[M+CH3COO]- 395.10961 205.8
[M+Na-2H]- 357.07043 179.1
[M]+ 336.09521 180.0
[M]- 336.09631 180.0
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.