CID 1329524

633315-37-4

Structural Information

Molecular Formula
C18H12F3N3S
SMILES
CC1=NN(C2=C1C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C18H12F3N3S/c1-11-16-13(18(19,20)21)10-14(15-8-5-9-25-15)22-17(16)24(23-11)12-6-3-2-4-7-12/h2-10H,1H3
InChIKey
SIZIWPMGSSLHQJ-UHFFFAOYSA-N
Compound name
3-methyl-1-phenyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0704 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07768 179.8
[M+Na]+ 382.05962 193.7
[M-H]- 358.06312 185.2
[M+NH4]+ 377.10422 194.6
[M+K]+ 398.03356 186.1
[M+H-H2O]+ 342.06766 169.5
[M+HCOO]- 404.06860 193.9
[M+CH3COO]- 418.08425 191.2
[M+Na-2H]- 380.04507 179.4
[M]+ 359.06985 182.2
[M]- 359.07095 182.2
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.