CID 3063370

6-ethoxycarbonyl-5-methyl-7-(2-trifluoromethylphenyl)-4,7-dihydropyrazolo(1,5-a)pyrimidine

Structural Information

Molecular Formula
C17H16F3N3O2
SMILES
CCOC(=O)C1=C(NC2=CC=NN2C1C3=CC=CC=C3C(F)(F)F)C
InChI
InChI=1S/C17H16F3N3O2/c1-3-25-16(24)14-10(2)22-13-8-9-21-23(13)15(14)11-6-4-5-7-12(11)17(18,19)20/h4-9,15,22H,3H2,1-2H3
InChIKey
LYMUZKKXWMHBNS-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

351.11948 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12676 181.6
[M+Na]+ 374.10870 190.8
[M-H]- 350.11220 180.5
[M+NH4]+ 369.15330 192.9
[M+K]+ 390.08264 184.6
[M+H-H2O]+ 334.11674 170.2
[M+HCOO]- 396.11768 193.2
[M+CH3COO]- 410.13333 210.4
[M+Na-2H]- 372.09415 181.9
[M]+ 351.11893 178.7
[M]- 351.12003 178.7
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