CID 62588062

837430-20-3

Structural Information

Molecular Formula
C7H9F3N4
SMILES
C1CN2C(=NN=C2CC(F)(F)F)CN1
InChI
InChI=1S/C7H9F3N4/c8-7(9,10)3-5-12-13-6-4-11-1-2-14(5)6/h11H,1-4H2
InChIKey
UALWMRVSKAPXSF-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

206.07793 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08521 142.7
[M+Na]+ 229.06715 151.5
[M-H]- 205.07065 136.3
[M+NH4]+ 224.11175 158.3
[M+K]+ 245.04109 147.5
[M+H-H2O]+ 189.07519 132.1
[M+HCOO]- 251.07613 154.0
[M+CH3COO]- 265.09178 181.1
[M+Na-2H]- 227.05260 147.8
[M]+ 206.07738 135.2
[M]- 206.07848 135.2
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