CID 6434682

Brn 0663350

Structural Information

Molecular Formula
C9H12N4O3
SMILES
C/C(=[N+](\C)/[O-])/C=C/C1=CN=C(N1C)[N+](=O)[O-]
InChI
InChI=1S/C9H12N4O3/c1-7(12(3)14)4-5-8-6-10-9(11(8)2)13(15)16/h4-6H,1-3H3/b5-4+,12-7-
InChIKey
VGWCHPMDTJPNML-MDFVMQOBSA-N
Compound name
(E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

224.09094 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 151.8
[M+Na]+ 247.08016 158.4
[M-H]- 223.08366 153.5
[M+NH4]+ 242.12476 167.4
[M+K]+ 263.05410 148.4
[M+H-H2O]+ 207.08820 153.7
[M+HCOO]- 269.08914 175.0
[M+CH3COO]- 283.10479 179.2
[M+Na-2H]- 245.06561 158.0
[M]+ 224.09039 148.1
[M]- 224.09149 148.1
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.