CID 19622969

937605-40-8

Structural Information

Molecular Formula
C11H10F3N3O3
SMILES
CC1=NN(C2=C1C(=CC(=O)N2CC(=O)O)C(F)(F)F)C
InChI
InChI=1S/C11H10F3N3O3/c1-5-9-6(11(12,13)14)3-7(18)17(4-8(19)20)10(9)16(2)15-5/h3H,4H2,1-2H3,(H,19,20)
InChIKey
NKHDAHUNEWLNRG-UHFFFAOYSA-N
Compound name
2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0674 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07468 158.8
[M+Na]+ 312.05662 172.4
[M-H]- 288.06012 156.2
[M+NH4]+ 307.10122 173.6
[M+K]+ 328.03056 167.9
[M+H-H2O]+ 272.06466 149.8
[M+HCOO]- 334.06560 174.4
[M+CH3COO]- 348.08125 199.5
[M+Na-2H]- 310.04207 161.4
[M]+ 289.06685 160.3
[M]- 289.06795 160.3
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.