CID 3049240

Bay-m 4797

Structural Information

Molecular Formula
C16H12N2O6
SMILES
CC1=C(C(=C2C(=N1)COC2=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C16H12N2O6/c1-8-12(15(19)23-2)13(14-11(17-8)7-24-16(14)20)9-4-3-5-10(6-9)18(21)22/h3-6H,7H2,1-2H3
InChIKey
UNUPIHCTFMPTBT-UHFFFAOYSA-N
Compound name
methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.06955 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.076826 171.8
[M+Na]+ 351.058768 179.8
[M-H]- 327.062274 179.8
[M+NH4]+ 346.103373 184.9
[M+K]+ 367.032708 174.2
[M+H-H2O]+ 311.066810 168.5
[M+HCOO]- 373.067751 193.2
[M+CH3COO]- 387.083401 202.9
[M+Na-2H]- 349.044216 176.6
[M]+ 328.06900142 174.7
[M]- 328.07009858 174.7
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

patents stripe