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]+ 333.108106 176.6
[M+Na]+ 355.090048 180.8
[M-H]- 331.093554 183.9
[M+NH4]+ 350.134653 188.9
[M+K]+ 371.063988 176.0
[M+H-H2O]+ 315.098090 173.0
[M+HCOO]- 377.099031 201.1
[M+CH3COO]- 391.114681 203.3
[M+Na-2H]- 353.075496 180.4
[M]+ 332.10028142 179.0
[M]- 332.10137858 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.