CID 135624032

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

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

14
Patents

300.03824 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04552 161.2
[M+Na]+ 323.02746 170.4
[M-H]- 299.03096 167.0
[M+NH4]+ 318.07206 172.3
[M+K]+ 339.00140 163.4
[M+H-H2O]+ 283.03550 157.1
[M+HCOO]- 345.03644 181.7
[M+CH3COO]- 359.05209 192.9
[M+Na-2H]- 321.01291 170.6
[M]+ 300.03769 162.1
[M]- 300.03879 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