CID 135646669

1018150-76-9

Structural Information

Molecular Formula
C10H9F2N3O3
SMILES
CC1=NN(C2=C1C(=CC(=O)N2)C(F)F)CC(=O)O
InChI
InChI=1S/C10H9F2N3O3/c1-4-8-5(9(11)12)2-6(16)13-10(8)15(14-4)3-7(17)18/h2,9H,3H2,1H3,(H,13,16)(H,17,18)
InChIKey
WULKBPXKWCRBCZ-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethyl)-3-methyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0612 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06848 150.4
[M+Na]+ 280.05042 162.4
[M-H]- 256.05392 147.4
[M+NH4]+ 275.09502 165.4
[M+K]+ 296.02436 157.7
[M+H-H2O]+ 240.05846 141.9
[M+HCOO]- 302.05940 166.6
[M+CH3COO]- 316.07505 191.3
[M+Na-2H]- 278.03587 152.4
[M]+ 257.06065 150.6
[M]- 257.06175 150.6
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.