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

literature stripe

Patent stripe

patents stripe