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

5
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

patents stripe