CID 19625281

937606-06-9

Structural Information

Molecular Formula
C18H14F3N3O2
SMILES
C1CC1C2=NN(C3=C2C(=CC(=N3)C4=CC=CC=C4)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C18H14F3N3O2/c19-18(20,21)12-8-13(10-4-2-1-3-5-10)22-17-15(12)16(11-6-7-11)23-24(17)9-14(25)26/h1-5,8,11H,6-7,9H2,(H,25,26)
InChIKey
SNHAJCQBHJMEDU-UHFFFAOYSA-N
Compound name
2-[3-cyclopropyl-6-phenyl-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

361.10382 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11110 182.0
[M+Na]+ 384.09304 194.1
[M-H]- 360.09654 185.0
[M+NH4]+ 379.13764 188.2
[M+K]+ 400.06698 185.6
[M+H-H2O]+ 344.10108 170.7
[M+HCOO]- 406.10202 196.8
[M+CH3COO]- 420.11767 191.1
[M+Na-2H]- 382.07849 183.7
[M]+ 361.10327 183.3
[M]- 361.10437 183.3
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.