CID 364311

Nsc630329

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CC1=CC=CC=C1NC(=O)C(=O)CC(=O)C2=C(N(C3=C([N+]2=O)C=C(C(=C3)C)C)[O-])C
InChI
InChI=1S/C22H21N3O5/c1-12-7-5-6-8-16(12)23-22(28)20(27)11-19(26)21-15(4)24(29)17-9-13(2)14(3)10-18(17)25(21)30/h5-10H,11H2,1-4H3,(H,23,28)
InChIKey
HWGJBSUQDFKGBD-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2,4-dioxo-4-(3,6,7-trimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14813 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 196.1
[M+Na]+ 430.13735 203.7
[M-H]- 406.14085 200.6
[M+NH4]+ 425.18195 203.7
[M+K]+ 446.11129 194.3
[M+H-H2O]+ 390.14539 190.7
[M+HCOO]- 452.14633 212.9
[M+CH3COO]- 466.16198 221.1
[M+Na-2H]- 428.12280 197.8
[M]+ 407.14758 197.7
[M]- 407.14868 197.7
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.