CID 145913108

2378501-26-7

Structural Information

Molecular Formula
C14H19F3N4O5S
SMILES
CC(C)(C)OC(=O)N1CC(C1)N(C)C2=NC=CC(=N2)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C14H19F3N4O5S/c1-13(2,3)25-12(22)21-7-9(8-21)20(4)11-18-6-5-10(19-11)26-27(23,24)14(15,16)17/h5-6,9H,7-8H2,1-4H3
InChIKey
WNUUPLNJCXHKDZ-UHFFFAOYSA-N
Compound name
tert-butyl 3-[methyl-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]amino]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11008 191.5
[M+Na]+ 435.09202 195.2
[M-H]- 411.09552 190.8
[M+NH4]+ 430.13662 191.8
[M+K]+ 451.06596 197.3
[M+H-H2O]+ 395.10006 174.0
[M+HCOO]- 457.10100 197.2
[M+CH3COO]- 471.11665 224.4
[M+Na-2H]- 433.07747 192.6
[M]+ 412.10225 201.5
[M]- 412.10335 201.5
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.