CID 136141525

Ml303

Structural Information

Molecular Formula
C21H16F3N3O2
SMILES
CC1=NN(C2=NC=CC(=C12)C3=CC(=C(C=C3)O)OC)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C21H16F3N3O2/c1-12-19-16(13-3-8-17(28)18(11-13)29-2)9-10-25-20(19)27(26-12)15-6-4-14(5-7-15)21(22,23)24/h3-11,28H,1-2H3
InChIKey
YBRHGNCGFMRGSV-UHFFFAOYSA-N
Compound name
2-methoxy-4-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

399.11948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12676 195.4
[M+Na]+ 422.10870 207.7
[M-H]- 398.11220 198.8
[M+NH4]+ 417.15330 204.9
[M+K]+ 438.08264 199.7
[M+H-H2O]+ 382.11674 182.5
[M+HCOO]- 444.11768 210.2
[M+CH3COO]- 458.13333 204.7
[M+Na-2H]- 420.09415 197.1
[M]+ 399.11893 196.3
[M]- 399.12003 196.3
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.