CID 6446537

Brn 0797161

Structural Information

Molecular Formula
C8H10N4O3
SMILES
CN1C(=CN=C1[N+](=O)[O-])/C=C/C=[N+](/C)\[O-]
InChI
InChI=1S/C8H10N4O3/c1-10(13)5-3-4-7-6-9-8(11(7)2)12(14)15/h3-6H,1-2H3/b4-3+,10-5-
InChIKey
HCPVYAGIRFNOIH-STMOGGTPSA-N
Compound name
(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

210.07529 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08257 147.9
[M+Na]+ 233.06451 155.1
[M-H]- 209.06801 149.6
[M+NH4]+ 228.10911 164.0
[M+K]+ 249.03845 144.9
[M+H-H2O]+ 193.07255 149.7
[M+HCOO]- 255.07349 172.3
[M+CH3COO]- 269.08914 175.7
[M+Na-2H]- 231.04996 155.6
[M]+ 210.07474 144.4
[M]- 210.07584 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.