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

literature stripe

Patent stripe

patents stripe