CID 3058543

Pan-w-14

Structural Information

Molecular Formula
C11H11IN2O
SMILES
C1C=CC=C(N1[O-])C[N+]2=CC=CC=C2I
InChI
InChI=1S/C11H11IN2O/c12-11-6-2-3-7-13(11)9-10-5-1-4-8-14(10)15/h1-7H,8-9H2
InChIKey
LEOXUHKMJCNMGX-UHFFFAOYSA-N
Compound name
2-iodo-1-[(1-oxido-2H-pyridin-6-yl)methyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.9916 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.99888 153.2
[M+Na]+ 336.98082 153.7
[M-H]- 312.98432 148.7
[M+NH4]+ 332.02542 163.5
[M+K]+ 352.95476 151.3
[M+H-H2O]+ 296.98886 145.7
[M+HCOO]- 358.98980 168.4
[M+CH3COO]- 373.00545 185.1
[M+Na-2H]- 334.96627 149.5
[M]+ 313.99105 146.8
[M]- 313.99215 146.8
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.