CID 11703306

Jnj-28330835

Structural Information

Molecular Formula
C14H10F6N4O
SMILES
C[C@]1(CC(=NN1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F
InChI
InChI=1S/C14H10F6N4O/c1-12(5-10(23-24-12)14(18,19)20)11(25)22-8-3-2-7(6-21)9(4-8)13(15,16)17/h2-4,24H,5H2,1H3,(H,22,25)/t12-/m0/s1
InChIKey
RYBKPGYFXRNMMU-LBPRGKRZSA-N
Compound name
(5S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

70
Patents

364.07587 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08315 171.9
[M+Na]+ 387.06509 181.6
[M-H]- 363.06859 166.7
[M+NH4]+ 382.10969 182.5
[M+K]+ 403.03903 175.8
[M+H-H2O]+ 347.07313 153.7
[M+HCOO]- 409.07407 179.7
[M+CH3COO]- 423.08972 220.6
[M+Na-2H]- 385.05054 172.7
[M]+ 364.07532 157.3
[M]- 364.07642 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe