CID 834957

106939-34-8

Structural Information

Molecular Formula
C15H13F2NO4
SMILES
CCOC(=O)C1=CN2[C@H](COC3=C2C(=CC(=C3F)F)C1=O)C
InChI
InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
InChIKey
TZSXJUSNOOBBOP-ZETCQYMHSA-N
Compound name
ethyl (2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

309.08127 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08855 166.8
[M+Na]+ 332.07049 177.9
[M-H]- 308.07399 169.0
[M+NH4]+ 327.11509 182.0
[M+K]+ 348.04443 175.3
[M+H-H2O]+ 292.07853 157.4
[M+HCOO]- 354.07947 181.7
[M+CH3COO]- 368.09512 208.9
[M+Na-2H]- 330.05594 170.6
[M]+ 309.08072 170.2
[M]- 309.08182 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe