CID 3079232

124733-03-5

Structural Information

Molecular Formula
C21H23F2NO5
SMILES
CC1=C(C(C2=C(N1)COC2=O)C3=CC=CC=C3OC(F)F)C(=O)OCCC(C)C
InChI
InChI=1S/C21H23F2NO5/c1-11(2)8-9-27-19(25)16-12(3)24-14-10-28-20(26)18(14)17(16)13-6-4-5-7-15(13)29-21(22)23/h4-7,11,17,21,24H,8-10H2,1-3H3
InChIKey
IWXMRQFVUAGHOS-UHFFFAOYSA-N
Compound name
3-methylbutyl 4-[2-(difluoromethoxy)phenyl]-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

407.15442 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16170 195.7
[M+Na]+ 430.14364 201.8
[M-H]- 406.14714 198.4
[M+NH4]+ 425.18824 205.7
[M+K]+ 446.11758 198.9
[M+H-H2O]+ 390.15168 186.2
[M+HCOO]- 452.15262 207.6
[M+CH3COO]- 466.16827 223.7
[M+Na-2H]- 428.12909 190.9
[M]+ 407.15387 196.8
[M]- 407.15497 196.8
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.