CID 3011955

Chembl186534

Structural Information

Molecular Formula
C14H14N2O6
SMILES
COC1=CC=CC(=C1OC)CNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O6/c1-20-10-5-3-4-9(13(10)21-2)8-15-14(17)11-6-7-12(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)
InChIKey
PNKQUMHFJPBWKQ-UHFFFAOYSA-N
Compound name
N-[(2,3-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

306.08517 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09245 167.3
[M+Na]+ 329.07439 173.3
[M-H]- 305.07789 175.2
[M+NH4]+ 324.11899 181.2
[M+K]+ 345.04833 168.9
[M+H-H2O]+ 289.08243 164.2
[M+HCOO]- 351.08337 193.3
[M+CH3COO]- 365.09902 199.3
[M+Na-2H]- 327.05984 172.8
[M]+ 306.08462 170.9
[M]- 306.08572 170.9
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.