CID 135624033

3-(3,4-dihydroxy-5-nitrophenyl)-6-methyl-2h-1,4-benzoxazin-2-one

Structural Information

Molecular Formula
C15H10N2O6
SMILES
CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O6/c1-7-2-3-12-9(4-7)16-13(15(20)23-12)8-5-10(17(21)22)14(19)11(18)6-8/h2-6,18-19H,1H3
InChIKey
ICZSHZGGYMYYKG-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxy-5-nitrophenyl)-6-methyl-1,4-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

314.0539 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06118 166.5
[M+Na]+ 337.04312 176.1
[M-H]- 313.04662 172.4
[M+NH4]+ 332.08772 177.3
[M+K]+ 353.01706 168.9
[M+H-H2O]+ 297.05116 162.4
[M+HCOO]- 359.05210 186.5
[M+CH3COO]- 373.06775 197.2
[M+Na-2H]- 335.02857 174.6
[M]+ 314.05335 168.1
[M]- 314.05445 168.1
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