CID 56773879

Tert-butyl 3-(trifluoromethyl)-1h,4h,5h,6h,7h-pyrazolo[4,3-c]pyridine-5-carboxylate

Structural Information

Molecular Formula
C12H16F3N3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)C(F)(F)F
InChI
InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-8-7(6-18)9(17-16-8)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
InChIKey
MQTQWJKOXQOZDC-UHFFFAOYSA-N
Compound name
tert-butyl 3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

291.11948 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12676 166.9
[M+Na]+ 314.10870 174.8
[M-H]- 290.11220 162.2
[M+NH4]+ 309.15330 180.9
[M+K]+ 330.08264 171.4
[M+H-H2O]+ 274.11674 157.7
[M+HCOO]- 336.11768 175.9
[M+CH3COO]- 350.13333 196.8
[M+Na-2H]- 312.09415 169.1
[M]+ 291.11893 161.7
[M]- 291.12003 161.7
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

patents stripe