CID 135897717

Ad 116a

Structural Information

Molecular Formula
C13H14IN3O2
SMILES
C1=CC(=C[N+](=C1)COC[N+]2=CC=C(C=C2)/C=N/O)I
InChI
InChI=1S/C13H13IN3O2/c14-13-2-1-5-17(9-13)11-19-10-16-6-3-12(4-7-16)8-15-18/h1-9H,10-11H2/q+1/p+1
InChIKey
UNKZLALTBWODOO-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.01306 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02034 174.7
[M+Na]+ 394.00228 174.9
[M-H]- 370.00578 172.0
[M+NH4]+ 389.04688 182.7
[M+K]+ 409.97622 166.5
[M+H-H2O]+ 354.01032 166.5
[M+HCOO]- 416.01126 191.6
[M+CH3COO]- 430.02691 192.5
[M+Na-2H]- 391.98773 173.8
[M]+ 371.01251 171.1
[M]- 371.01361 171.1
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.