CID 25025505

Mbx-2982

Structural Information

Molecular Formula
C22H24N8OS
SMILES
CCC1=CN=C(N=C1)N2CCC(CC2)C3=NC(=CS3)COC4=CC=C(C=C4)N5C=NN=N5
InChI
InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
InChIKey
NFTMKHWBOINJGM-UHFFFAOYSA-N
Compound name
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

609
Patents

448.17938 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18666 201.9
[M+Na]+ 471.16860 211.4
[M-H]- 447.17210 208.7
[M+NH4]+ 466.21320 203.9
[M+K]+ 487.14254 202.7
[M+H-H2O]+ 431.17664 189.0
[M+HCOO]- 493.17758 211.3
[M+CH3COO]- 507.19323 208.8
[M+Na-2H]- 469.15405 198.4
[M]+ 448.17883 203.7
[M]- 448.17993 203.7
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