CID 3013073

(3-methoxycarbonylmethyl-1,4-dioxy-quinoxalin-2-yl)-acetic acid methyl ester

Structural Information

Molecular Formula
C14H14N2O6
SMILES
COC(=O)CC1=C([N+](=O)C2=CC=CC=C2N1[O-])CC(=O)OC
InChI
InChI=1S/C14H14N2O6/c1-21-13(17)7-11-12(8-14(18)22-2)16(20)10-6-4-3-5-9(10)15(11)19/h3-6H,7-8H2,1-2H3
InChIKey
CBMKUEYMAPJCSQ-UHFFFAOYSA-N
Compound name
methyl 2-[3-(2-methoxy-2-oxoethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.08517 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09245 165.9
[M+Na]+ 329.07439 174.7
[M-H]- 305.07789 167.1
[M+NH4]+ 324.11899 178.2
[M+K]+ 345.04833 167.8
[M+H-H2O]+ 289.08243 162.4
[M+HCOO]- 351.08337 184.5
[M+CH3COO]- 365.09902 193.9
[M+Na-2H]- 327.05984 171.9
[M]+ 306.08462 169.7
[M]- 306.08572 169.7
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.