CID 44126305

Seliforant

Structural Information

Molecular Formula
C12H21N5
SMILES
CC(C)CC1=NC(=CC(=N1)N2CC(C2)NC)N
InChI
InChI=1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)
InChIKey
QRBVUFXEMHNIDB-UHFFFAOYSA-N
Compound name
6-[3-(methylamino)azetidin-1-yl]-2-(2-methylpropyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

161
Patents

235.1797 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.18698 163.1
[M+Na]+ 258.16892 168.1
[M-H]- 234.17242 164.9
[M+NH4]+ 253.21352 169.9
[M+K]+ 274.14286 168.2
[M+H-H2O]+ 218.17696 147.7
[M+HCOO]- 280.17790 180.9
[M+CH3COO]- 294.19355 203.0
[M+Na-2H]- 256.15437 164.9
[M]+ 235.17915 169.2
[M]- 235.18025 169.2
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