CID 3087680

115550-53-3

Structural Information

Molecular Formula
C15H11FN4O4
SMILES
CN1COC2=C3N1C=C(C(=O)C3=CC(=C2N4C=CN=C4)F)C(=O)O
InChI
InChI=1S/C15H11FN4O4/c1-18-7-24-14-11-8(13(21)9(15(22)23)5-20(11)18)4-10(16)12(14)19-3-2-17-6-19/h2-6H,7H2,1H3,(H,22,23)
InChIKey
YPHHQALAFITPGF-UHFFFAOYSA-N
Compound name
7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

330.07645 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08373 174.3
[M+Na]+ 353.06567 186.7
[M-H]- 329.06917 176.6
[M+NH4]+ 348.11027 185.0
[M+K]+ 369.03961 182.2
[M+H-H2O]+ 313.07371 163.9
[M+HCOO]- 375.07465 188.1
[M+CH3COO]- 389.09030 184.9
[M+Na-2H]- 351.05112 177.8
[M]+ 330.07590 178.2
[M]- 330.07700 178.2
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