CID 25247669

1018052-39-5

Structural Information

Molecular Formula
C16H13F2N3O3
SMILES
CC1=NN(C2=C1C(=CC(=O)N2CC(=O)O)C(F)F)C3=CC=CC=C3
InChI
InChI=1S/C16H13F2N3O3/c1-9-14-11(15(17)18)7-12(22)20(8-13(23)24)16(14)21(19-9)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H,23,24)
InChIKey
GRFLWLYHSQSRKR-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethyl)-3-methyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.0925 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09978 172.5
[M+Na]+ 356.08172 184.3
[M-H]- 332.08522 174.0
[M+NH4]+ 351.12632 184.7
[M+K]+ 372.05566 178.4
[M+H-H2O]+ 316.08976 162.0
[M+HCOO]- 378.09070 189.4
[M+CH3COO]- 392.10635 208.7
[M+Na-2H]- 354.06717 173.3
[M]+ 333.09195 174.6
[M]- 333.09305 174.6
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

No patent data available for this compound.