CID 59448236

1142090-23-0

Structural Information

Molecular Formula
C21H24F3N7O
SMILES
CC1=NC(=NC(=N1)N[C@H]2CCC[C@H](C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F)NC
InChI
InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1
InChIKey
LQHDJQIMETZMPH-ZBFHGGJFSA-N
Compound name
cis-(1R,3S)-N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

175
Patents

447.19943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.20671 203.2
[M+Na]+ 470.18865 208.4
[M-H]- 446.19215 201.9
[M+NH4]+ 465.23325 205.6
[M+K]+ 486.16259 201.8
[M+H-H2O]+ 430.19669 182.6
[M+HCOO]- 492.19763 212.3
[M+CH3COO]- 506.21328 245.7
[M+Na-2H]- 468.17410 202.8
[M]+ 447.19888 190.2
[M]- 447.19998 190.2
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.