CID 24208999

853329-88-1

Structural Information

Molecular Formula
C16H16N2O6
SMILES
COC(=O)CNC(=O)CCC1=CC=C(O1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O6/c1-23-16(20)10-17-15(19)8-6-13-5-7-14(24-13)11-3-2-4-12(9-11)18(21)22/h2-5,7,9H,6,8,10H2,1H3,(H,17,19)
InChIKey
VHJWSBGZAOEBFS-UHFFFAOYSA-N
Compound name
methyl 2-[3-[5-(3-nitrophenyl)furan-2-yl]propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10083 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 176.6
[M+Na]+ 355.09005 180.8
[M-H]- 331.09355 183.9
[M+NH4]+ 350.13465 188.9
[M+K]+ 371.06399 176.0
[M+H-H2O]+ 315.09809 173.0
[M+HCOO]- 377.09903 201.1
[M+CH3COO]- 391.11468 203.3
[M+Na-2H]- 353.07550 180.4
[M]+ 332.10028 179.0
[M]- 332.10138 179.0
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.