CID 3056849

1,1'-(2,6-pyrazinediyldimethylene)bispyridinium diiodide n,n-dioxide

Structural Information

Molecular Formula
C16H16I2N4O2
SMILES
C1=CC=[N+](C=C1)CC2=CN(C(C(N2[O-])(C[N+]3=CC=CC=C3)I)I)[O-]
InChI
InChI=1S/C16H16I2N4O2/c17-15-16(18,13-20-9-5-2-6-10-20)22(24)14(12-21(15)23)11-19-7-3-1-4-8-19/h1-10,12,15H,11,13H2
InChIKey
VWZZKBXWMVIGEU-UHFFFAOYSA-N
Compound name
2,3-diiodo-1,4-dioxido-3,5-bis(pyridin-1-ium-1-ylmethyl)-2H-pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.9363 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.94358 190.0
[M+Na]+ 572.92552 182.2
[M-H]- 548.92902 179.9
[M+NH4]+ 567.97012 188.8
[M+K]+ 588.89946 180.7
[M+H-H2O]+ 532.93356 180.5
[M+HCOO]- 594.93450 193.9
[M+CH3COO]- 608.95015 212.2
[M+Na-2H]- 570.91097 180.9
[M]+ 549.93575 179.2
[M]- 549.93685 179.2
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.