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

3
Patents

328.06955 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07683 171.8
[M+Na]+ 351.05877 179.8
[M-H]- 327.06227 179.8
[M+NH4]+ 346.10337 184.9
[M+K]+ 367.03271 174.2
[M+H-H2O]+ 311.06681 168.5
[M+HCOO]- 373.06775 193.2
[M+CH3COO]- 387.08340 202.9
[M+Na-2H]- 349.04422 176.6
[M]+ 328.06900 174.7
[M]- 328.07010 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