CID 69093374

1374828-69-9

Structural Information

Molecular Formula
C14H16F3N7
SMILES
CC1=NN(C=C1NC2=NC=C(C(=N2)NC)C(F)(F)F)C(C)(C)C#N
InChI
InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
InChIKey
ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

238
Patents

339.14194 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14922 174.7
[M+Na]+ 362.13116 183.5
[M-H]- 338.13466 171.4
[M+NH4]+ 357.17576 182.5
[M+K]+ 378.10510 179.6
[M+H-H2O]+ 322.13920 155.6
[M+HCOO]- 384.14014 186.2
[M+CH3COO]- 398.15579 225.4
[M+Na-2H]- 360.11661 177.3
[M]+ 339.14139 166.2
[M]- 339.14249 166.2
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