CID 3039800

Sad 116a

Structural Information

Molecular Formula
C12H12I2N2O
SMILES
C1=CC(=C[N+](=C1)COC[N+]2=CC=CC(=C2)I)I
InChI
InChI=1S/C12H12I2N2O/c13-11-3-1-5-15(7-11)9-17-10-16-6-2-4-12(14)8-16/h1-8H,9-10H2/q+2
InChIKey
XRUXDXQZIBABBH-UHFFFAOYSA-N
Compound name
3-iodo-1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.9039 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.91118 171.0
[M+Na]+ 476.89312 164.6
[M-H]- 452.89662 162.8
[M+NH4]+ 471.93772 175.1
[M+K]+ 492.86706 164.0
[M+H-H2O]+ 436.90116 160.7
[M+HCOO]- 498.90210 180.4
[M+CH3COO]- 512.91775 202.5
[M+Na-2H]- 474.87857 163.1
[M]+ 453.90335 165.2
[M]- 453.90445 165.2
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.