CID 493212

4-(4,4-dimethylpiperazinyl)-6-chloro-5-nitropyrimidine

Structural Information

Molecular Formula
C10H15ClN5O2
SMILES
C[N+]1(CCN(CC1)C2=C(C(=NC=N2)Cl)[N+](=O)[O-])C
InChI
InChI=1S/C10H15ClN5O2/c1-16(2)5-3-14(4-6-16)10-8(15(17)18)9(11)12-7-13-10/h7H,3-6H2,1-2H3/q+1
InChIKey
NUECFXXVCBDBPM-UHFFFAOYSA-N
Compound name
4-chloro-6-(4,4-dimethylpiperazin-4-ium-1-yl)-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.09143 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09871 156.4
[M+Na]+ 295.08065 163.4
[M-H]- 271.08415 157.5
[M+NH4]+ 290.12525 168.7
[M+K]+ 311.05459 150.3
[M+H-H2O]+ 255.08869 154.6
[M+HCOO]- 317.08963 168.1
[M+CH3COO]- 331.10528 184.4
[M+Na-2H]- 293.06610 166.3
[M]+ 272.09088 151.7
[M]- 272.09198 151.7
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.