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 191.6
[M+Na]+ 408.19592 194.8
[M-H]- 384.19942 194.1
[M+NH4]+ 403.24052 200.7
[M+K]+ 424.16986 189.9
[M+H-H2O]+ 368.20396 181.8
[M+HCOO]- 430.20490 197.1
[M+CH3COO]- 444.22055 228.4
[M+Na-2H]- 406.18137 188.0
[M]+ 385.20615 193.4
[M]- 385.20725 193.4
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