CID 4767637

827591-57-1

Structural Information

Molecular Formula
C13H16F3N3O2
SMILES
CCOC(=O)C1=C2NC(CC(N2N=C1)C(F)(F)F)C3CC3
InChI
InChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-6-17-19-10(13(14,15)16)5-9(7-3-4-7)18-11(8)19/h6-7,9-10,18H,2-5H2,1H3
InChIKey
YMQLVZHHLOBRQO-UHFFFAOYSA-N
Compound name
ethyl 5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.11948 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12676 171.0
[M+Na]+ 326.10870 180.5
[M-H]- 302.11220 169.8
[M+NH4]+ 321.15330 179.5
[M+K]+ 342.08264 174.0
[M+H-H2O]+ 286.11674 160.7
[M+HCOO]- 348.11768 181.7
[M+CH3COO]- 362.13333 202.8
[M+Na-2H]- 324.09415 170.8
[M]+ 303.11893 168.5
[M]- 303.12003 168.5
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.