CID 73640

92358-02-6

Structural Information

Molecular Formula
C17H14FN3O3
SMILES
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4C=CN=C4)F)C(=O)O
InChI
InChI=1S/C17H14FN3O3/c1-9-2-3-10-14-11(16(22)12(17(23)24)7-21(9)14)6-13(18)15(10)20-5-4-19-8-20/h4-9H,2-3H2,1H3,(H,23,24)
InChIKey
NWGIBDONRWWYPV-UHFFFAOYSA-N
Compound name
7-fluoro-8-imidazol-1-yl-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

327.10193 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10921 174.7
[M+Na]+ 350.09115 186.2
[M-H]- 326.09465 177.3
[M+NH4]+ 345.13575 188.4
[M+K]+ 366.06509 180.0
[M+H-H2O]+ 310.09919 164.8
[M+HCOO]- 372.10013 190.0
[M+CH3COO]- 386.11578 185.3
[M+Na-2H]- 348.07660 177.0
[M]+ 327.10138 176.8
[M]- 327.10248 176.8
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