CID 3074512

Cinnolinium, 8-chloro-4-hydroxy-2-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-, inner salt

Structural Information

Molecular Formula
C15H18ClN4O2
SMILES
CN1CCN(CC1)C(=O)C[N+]2=CC(=O)C3=C(N2)C(=CC=C3)Cl
InChI
InChI=1S/C15H17ClN4O2/c1-18-5-7-19(8-6-18)14(22)10-20-9-13(21)11-3-2-4-12(16)15(11)17-20/h2-4,9H,5-8,10H2,1H3/p+1
InChIKey
YVNXKPOSPMHMJD-UHFFFAOYSA-O
Compound name
8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.11182 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11910 174.8
[M+Na]+ 344.10104 182.7
[M-H]- 320.10454 175.2
[M+NH4]+ 339.14564 184.3
[M+K]+ 360.07498 170.5
[M+H-H2O]+ 304.10908 167.3
[M+HCOO]- 366.11002 181.9
[M+CH3COO]- 380.12567 196.5
[M+Na-2H]- 342.08649 179.9
[M]+ 321.11127 171.7
[M]- 321.11237 171.7
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.