CID 72165232

Cct245737

Structural Information

Molecular Formula
C16H16F3N7O
SMILES
C1CO[C@H](CN1)CNC2=CC(=NC=C2C(F)(F)F)NC3=NC=C(N=C3)C#N
InChI
InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1
InChIKey
YBYYWUUUGCNAHQ-LLVKDONJSA-N
Compound name
5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyridin-2-yl]amino]pyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

802
Patents

379.13684 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14412 180.7
[M+Na]+ 402.12606 186.7
[M-H]- 378.12956 177.1
[M+NH4]+ 397.17066 182.3
[M+K]+ 418.10000 180.6
[M+H-H2O]+ 362.13410 159.5
[M+HCOO]- 424.13504 187.6
[M+CH3COO]- 438.15069 184.8
[M+Na-2H]- 400.11151 184.5
[M]+ 379.13629 166.6
[M]- 379.13739 166.6
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