CID 494961

Nsc639642

Structural Information

Molecular Formula
C12H11N3O4
SMILES
CC(=O)N(C)C1=C(C2=C(C=C1)[N+](=CC=C2)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O4/c1-8(16)13(2)11-6-5-10-9(12(11)15(18)19)4-3-7-14(10)17/h3-7H,1-2H3
InChIKey
ZLACEXCSOPOXPP-UHFFFAOYSA-N
Compound name
N-methyl-N-(5-nitro-1-oxidoquinolin-1-ium-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.07495 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 155.5
[M+Na]+ 284.06417 162.0
[M-H]- 260.06767 159.1
[M+NH4]+ 279.10877 169.9
[M+K]+ 300.03811 151.7
[M+H-H2O]+ 244.07221 157.1
[M+HCOO]- 306.07315 177.9
[M+CH3COO]- 320.08880 187.8
[M+Na-2H]- 282.04962 164.4
[M]+ 261.07440 153.4
[M]- 261.07550 153.4
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.