CID 135624013

126653-41-6

Structural Information

Molecular Formula
C18H11N3O5
SMILES
C1=CC=C2C=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC(=C(C(=C4)O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H11N3O5/c22-15-8-11(7-14(17(15)23)21(25)26)16-18(24)20-13-6-10-4-2-1-3-9(10)5-12(13)19-16/h1-8,22-23H,(H,20,24)
InChIKey
MFSFAPHCRNJGRS-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxy-5-nitrophenyl)-1H-benzo[g]quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

349.0699 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07718 175.4
[M+Na]+ 372.05912 184.8
[M-H]- 348.06262 178.9
[M+NH4]+ 367.10372 184.6
[M+K]+ 388.03306 174.0
[M+H-H2O]+ 332.06716 170.1
[M+HCOO]- 394.06810 193.0
[M+CH3COO]- 408.08375 202.2
[M+Na-2H]- 370.04457 185.2
[M]+ 349.06935 174.6
[M]- 349.07045 174.6
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

patents stripe