CID 359869

Nsc621484

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C)C(=O)C
InChI
InChI=1S/C13H14N2O3/c1-7-5-11-12(6-8(7)2)15(18)13(10(4)16)9(3)14(11)17/h5-6H,1-4H3
InChIKey
GPLMTFAZFDEAQA-UHFFFAOYSA-N
Compound name
1-(3,6,7-trimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

246.10045 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 152.7
[M+Na]+ 269.08967 164.5
[M-H]- 245.09317 154.9
[M+NH4]+ 264.13427 168.6
[M+K]+ 285.06361 156.1
[M+H-H2O]+ 229.09771 150.6
[M+HCOO]- 291.09865 172.1
[M+CH3COO]- 305.11430 188.4
[M+Na-2H]- 267.07512 158.6
[M]+ 246.09990 154.6
[M]- 246.10100 154.6
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.