CID 3043366

1,2-ethanediamine, n,n-bis(1-methylethyl)-n'-(6-chloro-5-(methylthio)-2-(1-piperidinyl)-4-pyrimidinyl)-, monohydrobromide

Structural Information

Molecular Formula
C18H32ClN5S
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N2CCCCC2)Cl)SC)C(C)C
InChI
InChI=1S/C18H32ClN5S/c1-13(2)24(14(3)4)12-9-20-17-15(25-5)16(19)21-18(22-17)23-10-7-6-8-11-23/h13-14H,6-12H2,1-5H3,(H,20,21,22)
InChIKey
XZVLMHSJQSFENN-UHFFFAOYSA-N
Compound name
N-(6-chloro-5-methylsulfanyl-2-piperidin-1-ylpyrimidin-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

385.2067 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21398 192.0
[M+Na]+ 408.19592 201.9
[M+NH4]+ 403.24052 198.7
[M+K]+ 424.16986 193.4
[M-H]- 384.19942 195.5
[M+Na-2H]- 406.18137 196.5
[M]+ 385.20615 194.9
[M]- 385.20725 194.9
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

patents stripe