CID 3637923

5-tert-butyl-7-(heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C19H16F7N3
SMILES
CC(C)(C)C1=NC2=CC(=NN2C(=C1)C(C(C(F)(F)F)(F)F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C19H16F7N3/c1-16(2,3)13-10-14(17(20,21)18(22,23)19(24,25)26)29-15(27-13)9-12(28-29)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKey
RNWIQELODLHLDL-UHFFFAOYSA-N
Compound name
5-tert-butyl-7-(1,1,2,2,3,3,3-heptafluoropropyl)-2-phenylpyrazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

419.12323 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13051 197.2
[M+Na]+ 442.11245 208.6
[M-H]- 418.11595 193.5
[M+NH4]+ 437.15705 206.5
[M+K]+ 458.08639 201.2
[M+H-H2O]+ 402.12049 183.1
[M+HCOO]- 464.12143 203.5
[M+CH3COO]- 478.13708 225.2
[M+Na-2H]- 440.09790 201.0
[M]+ 419.12268 191.0
[M]- 419.12378 191.0
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.