CID 11461661

Brn 4269961

Structural Information

Molecular Formula
C16H14N2O6
SMILES
CC1=C(C(C2=C(N1)COC2=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C16H14N2O6/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/h3-6,13,17H,7H2,1-2H3
InChIKey
DEIUTHFTSPBIER-UHFFFAOYSA-N
Compound name
methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

330.08517 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09245 172.6
[M+Na]+ 353.07439 179.3
[M-H]- 329.07789 178.8
[M+NH4]+ 348.11899 184.9
[M+K]+ 369.04833 173.0
[M+H-H2O]+ 313.08243 169.8
[M+HCOO]- 375.08337 191.1
[M+CH3COO]- 389.09902 200.8
[M+Na-2H]- 351.05984 176.3
[M]+ 330.08462 172.4
[M]- 330.08572 172.4
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