CID 138987889

2305255-24-5

Structural Information

Molecular Formula
C21H28N4O5S
SMILES
CC(C)(C)OC(=O)NC1CCN(CC1)C2=CC(=NC(=N2)S(=O)(=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(26)22-15-10-12-25(13-11-15)17-14-18(24-19(23-17)31(4,27)28)29-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,22,26)
InChIKey
XNVPKFVAGXOKHS-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-(2-methylsulfonyl-6-phenoxypyrimidin-4-yl)piperidin-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.17804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18532 206.2
[M+Na]+ 471.16726 210.2
[M-H]- 447.17076 211.1
[M+NH4]+ 466.21186 210.6
[M+K]+ 487.14120 206.3
[M+H-H2O]+ 431.17530 195.7
[M+HCOO]- 493.17624 214.7
[M+CH3COO]- 507.19189 228.3
[M+Na-2H]- 469.15271 208.6
[M]+ 448.17749 207.8
[M]- 448.17859 207.8
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.