CID 9554261

54738-61-3

Structural Information

Molecular Formula
C21H19N6O3
SMILES
C=CN1C(=CN=C1/C=C/C2=CC=C(C=C2)/C=N/NC(=O)C[N+]3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N6O3/c1-2-26-19(22-15-21(26)27(29)30)11-10-17-6-8-18(9-7-17)14-23-24-20(28)16-25-12-4-3-5-13-25/h2-15H,1,16H2/p+1
InChIKey
VLYSVAPCDSAJEL-UHFFFAOYSA-O
Compound name
N-[(E)-[4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.15186 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15914 198.2
[M+Na]+ 426.14108 201.9
[M-H]- 402.14458 205.5
[M+NH4]+ 421.18568 204.4
[M+K]+ 442.11502 186.0
[M+H-H2O]+ 386.14912 192.6
[M+HCOO]- 448.15006 221.4
[M+CH3COO]- 462.16571 214.1
[M+Na-2H]- 424.12653 205.5
[M]+ 403.15131 195.1
[M]- 403.15241 195.1
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.