CID 3079233

Brn 4278113

Structural Information

Molecular Formula
C17H14F2N2O7
SMILES
CC1=C(C(C2=C(N1)COC2=O)C3=C(C=C(C=C3)[N+](=O)[O-])OC(F)F)C(=O)OC
InChI
InChI=1S/C17H14F2N2O7/c1-7-12(15(22)26-2)13(14-10(20-7)6-27-16(14)23)9-4-3-8(21(24)25)5-11(9)28-17(18)19/h3-5,13,17,20H,6H2,1-2H3
InChIKey
YRRPJQGWRQJTTF-UHFFFAOYSA-N
Compound name
methyl 4-[2-(difluoromethoxy)-4-nitrophenyl]-2-methyl-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

0
Patents

396.0769 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08418 184.6
[M+Na]+ 419.06612 191.1
[M-H]- 395.06962 188.2
[M+NH4]+ 414.11072 194.0
[M+K]+ 435.04006 185.0
[M+H-H2O]+ 379.07416 179.9
[M+HCOO]- 441.07510 199.7
[M+CH3COO]- 455.09075 213.6
[M+Na-2H]- 417.05157 185.3
[M]+ 396.07635 183.8
[M]- 396.07745 183.8
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.