CID 135624032

125629-07-4

Structural Information

Molecular Formula
C14H8N2O6
SMILES
C1=CC=C2C(=C1)N=C(C(=O)O2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O6/c17-10-6-7(5-9(13(10)18)16(20)21)12-14(19)22-11-4-2-1-3-8(11)15-12/h1-6,17-18H
InChIKey
KJWQBLYMGWGEBN-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxy-5-nitrophenyl)-1,4-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

300.03824 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.045516 161.2
[M+Na]+ 323.027458 170.4
[M-H]- 299.030964 167.0
[M+NH4]+ 318.072063 172.3
[M+K]+ 339.001398 163.4
[M+H-H2O]+ 283.035500 157.1
[M+HCOO]- 345.036441 181.7
[M+CH3COO]- 359.052091 192.9
[M+Na-2H]- 321.012906 170.6
[M]+ 300.03769142 162.1
[M]- 300.03878858 162.1
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