CID 15957233

Pentamethyl-[3-[4-(trifluoromethyl)-3-pyridyl]-1h-1,2,4-triazol-5-yl][?]

Structural Information

Molecular Formula
C25H28F3N5
SMILES
CC1=C2C3=C(C=C1C4=NC(=NN4)C5=C(C=CN=C5)C(F)(F)F)C(CCN3CCC2(C)C)(C)C
InChI
InChI=1S/C25H28F3N5/c1-14-15(21-30-22(32-31-21)16-13-29-9-6-17(16)25(26,27)28)12-18-20-19(14)24(4,5)8-11-33(20)10-7-23(18,2)3/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,30,31,32)
InChIKey
ODHLQDVMVDGJEN-UHFFFAOYSA-N
Compound name
4,4,6,10,10-pentamethyl-7-[3-[4-(trifluoromethyl)pyridin-3-yl]-1H-1,2,4-triazol-5-yl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.22968 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23696 218.3
[M+Na]+ 478.21890 228.5
[M-H]- 454.22240 217.8
[M+NH4]+ 473.26350 227.8
[M+K]+ 494.19284 218.8
[M+H-H2O]+ 438.22694 202.9
[M+HCOO]- 500.22788 221.4
[M+CH3COO]- 514.24353 223.5
[M+Na-2H]- 476.20435 216.8
[M]+ 455.22913 213.4
[M]- 455.23023 213.4
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.