CID 3011944

779327-07-0

Structural Information

Molecular Formula
C15H16N2O6
SMILES
COC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(O2)[N+](=O)[O-])OC
InChI
InChI=1S/C15H16N2O6/c1-21-11-4-3-10(9-13(11)22-2)7-8-16-15(18)12-5-6-14(23-12)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,16,18)
InChIKey
BAUAEOIRUYRRSQ-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

320.10083 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10811 172.2
[M+Na]+ 343.09005 177.7
[M-H]- 319.09355 179.9
[M+NH4]+ 338.13465 185.5
[M+K]+ 359.06399 173.1
[M+H-H2O]+ 303.09809 168.9
[M+HCOO]- 365.09903 197.9
[M+CH3COO]- 379.11468 202.3
[M+Na-2H]- 341.07550 177.2
[M]+ 320.10028 176.1
[M]- 320.10138 176.1
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