CID 135624033

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

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

14
Patents

314.0539 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.061176 166.5
[M+Na]+ 337.043118 176.1
[M-H]- 313.046624 172.4
[M+NH4]+ 332.087723 177.3
[M+K]+ 353.017058 168.9
[M+H-H2O]+ 297.051160 162.4
[M+HCOO]- 359.052101 186.5
[M+CH3COO]- 373.067751 197.2
[M+Na-2H]- 335.028566 174.6
[M]+ 314.05335142 168.1
[M]- 314.05444858 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