CID 3046308

2-pyrimidinamine, 5-bromo-4-chloro-n-heptyl-6-(4-methyl-1-piperazinyl)-, hydrochloride

Structural Information

Molecular Formula
C16H27BrClN5
SMILES
CCCCCCCNC1=NC(=C(C(=N1)Cl)Br)N2CCN(CC2)C
InChI
InChI=1S/C16H27BrClN5/c1-3-4-5-6-7-8-19-16-20-14(18)13(17)15(21-16)23-11-9-22(2)10-12-23/h3-12H2,1-2H3,(H,19,20,21)
InChIKey
QLBNESOATIHCTR-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-N-heptyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11383 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12111 185.8
[M+Na]+ 426.10305 195.0
[M-H]- 402.10655 188.4
[M+NH4]+ 421.14765 196.5
[M+K]+ 442.07699 180.1
[M+H-H2O]+ 386.11109 181.6
[M+HCOO]- 448.11203 194.3
[M+CH3COO]- 462.12768 220.7
[M+Na-2H]- 424.08850 188.3
[M]+ 403.11328 204.5
[M]- 403.11438 204.5
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

No patent data available for this compound.