CID 365224

Nsc632549

Structural Information

Molecular Formula
C12H12ClN3O4
SMILES
CC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)Cl)C(=O)NCCO
InChI
InChI=1S/C12H12ClN3O4/c1-7-11(12(18)14-4-5-17)16(20)10-6-8(13)2-3-9(10)15(7)19/h2-3,6,17H,4-5H2,1H3,(H,14,18)
InChIKey
GAUDGJISWUXODW-UHFFFAOYSA-N
Compound name
7-chloro-N-(2-hydroxyethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.05164 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05892 161.8
[M+Na]+ 320.04086 171.7
[M-H]- 296.04436 161.7
[M+NH4]+ 315.08546 174.8
[M+K]+ 336.01480 161.9
[M+H-H2O]+ 280.04890 160.0
[M+HCOO]- 342.04984 176.5
[M+CH3COO]- 356.06549 191.7
[M+Na-2H]- 318.02631 168.4
[M]+ 297.05109 163.5
[M]- 297.05219 163.5
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.