CID 60803

Sipatrigine

Structural Information

Molecular Formula
C15H16Cl3N5
SMILES
CN1CCN(CC1)C2=NC=C(C(=N2)N)C3=C(C(=CC(=C3)Cl)Cl)Cl
InChI
InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)
InChIKey
PDOCBJADCWMDGL-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

1017
Patents

371.04712 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05440 183.8
[M+Na]+ 394.03634 193.3
[M-H]- 370.03984 185.2
[M+NH4]+ 389.08094 191.7
[M+K]+ 410.01028 185.3
[M+H-H2O]+ 354.04438 172.8
[M+HCOO]- 416.04532 184.2
[M+CH3COO]- 430.06097 191.2
[M+Na-2H]- 392.02179 183.2
[M]+ 371.04657 182.3
[M]- 371.04767 182.3
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