CID 49768595

Methyl [4-(6-chloro-3-cyano-1,4-dioxidoquinoxalin-2-yl)phenyl]acetate

Structural Information

Molecular Formula
C18H12ClN3O4
SMILES
COC(=O)CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)Cl)[O-])C#N
InChI
InChI=1S/C18H12ClN3O4/c1-26-17(23)8-11-2-4-12(5-3-11)18-16(10-20)21(24)15-9-13(19)6-7-14(15)22(18)25/h2-7,9H,8H2,1H3
InChIKey
QPTASERXPGZSLK-UHFFFAOYSA-N
Compound name
methyl 2-[4-(6-chloro-3-cyano-4-oxido-1-oxoquinoxalin-1-ium-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.05164 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05892 188.7
[M+Na]+ 392.04086 200.5
[M-H]- 368.04436 190.9
[M+NH4]+ 387.08546 197.5
[M+K]+ 408.01480 188.4
[M+H-H2O]+ 352.04890 177.4
[M+HCOO]- 414.04984 199.5
[M+CH3COO]- 428.06549 215.3
[M+Na-2H]- 390.02631 192.0
[M]+ 369.05109 186.5
[M]- 369.05219 186.5
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

No patent data available for this compound.