CID 493216

4-chloro-6-(4-{2-[4-(6-chloro-5-nitropyrimidin-4-yl)-1-methylpiperazinyl]ethyl}-4-methylpiperazinyl)-5-nitropyrimidine

Structural Information

Molecular Formula
C20H28Cl2N10O4
SMILES
C[N+]1(CCN(CC1)C2=C(C(=NC=N2)Cl)[N+](=O)[O-])CC[N+]3(CCN(CC3)C4=C(C(=NC=N4)Cl)[N+](=O)[O-])C
InChI
InChI=1S/C20H28Cl2N10O4/c1-31(7-3-27(4-8-31)19-15(29(33)34)17(21)23-13-25-19)11-12-32(2)9-5-28(6-10-32)20-16(30(35)36)18(22)24-14-26-20/h13-14H,3-12H2,1-2H3/q+2
InChIKey
SBXZLDWQJGFQTR-UHFFFAOYSA-N
Compound name
4-chloro-6-[4-[2-[4-(6-chloro-5-nitropyrimidin-4-yl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.1672 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.17448 214.2
[M+Na]+ 565.15642 213.4
[M-H]- 541.15992 213.9
[M+NH4]+ 560.20102 210.0
[M+K]+ 581.13036 191.6
[M+H-H2O]+ 525.16446 211.0
[M+HCOO]- 587.16540 210.2
[M+CH3COO]- 601.18105 221.3
[M+Na-2H]- 563.14187 225.2
[M]+ 542.16665 203.9
[M]- 542.16775 203.9
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

No patent data available for this compound.