CID 19625278

937606-00-3

Structural Information

Molecular Formula
C13H12F3N3O2
SMILES
CC1=CC(=C2C(=NN(C2=N1)CC(=O)O)C3CC3)C(F)(F)F
InChI
InChI=1S/C13H12F3N3O2/c1-6-4-8(13(14,15)16)10-11(7-2-3-7)18-19(5-9(20)21)12(10)17-6/h4,7H,2-3,5H2,1H3,(H,20,21)
InChIKey
PDEKKKQBJUJOQT-UHFFFAOYSA-N
Compound name
2-[3-cyclopropyl-6-methyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08817 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09545 167.1
[M+Na]+ 322.07739 180.2
[M-H]- 298.08089 167.4
[M+NH4]+ 317.12199 176.3
[M+K]+ 338.05133 172.8
[M+H-H2O]+ 282.08543 157.1
[M+HCOO]- 344.08637 182.0
[M+CH3COO]- 358.10202 203.6
[M+Na-2H]- 320.06284 169.0
[M]+ 299.08762 169.1
[M]- 299.08872 169.1
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.