CID 394501

Nsc698046

Structural Information

Molecular Formula
C21H21N3O4
SMILES
CCOC(=O)CC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2C(=O)OCC
InChI
InChI=1S/C21H21N3O4/c1-3-27-18(25)13-14-9-11-15(12-10-14)22-20-19(21(26)28-4-2)23-16-7-5-6-8-17(16)24-20/h5-12H,3-4,13H2,1-2H3,(H,22,24)
InChIKey
OKUQMDYDXQWSQY-UHFFFAOYSA-N
Compound name
ethyl 3-[4-(2-ethoxy-2-oxoethyl)anilino]quinoxaline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.1532 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 190.7
[M+Na]+ 402.14242 196.7
[M-H]- 378.14592 195.2
[M+NH4]+ 397.18702 199.9
[M+K]+ 418.11636 192.7
[M+H-H2O]+ 362.15046 179.6
[M+HCOO]- 424.15140 209.7
[M+CH3COO]- 438.16705 221.6
[M+Na-2H]- 400.12787 194.5
[M]+ 379.15265 195.0
[M]- 379.15375 195.0
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.