CID 7130934

869464-86-8

Structural Information

Molecular Formula
C10H8N2O6
SMILES
C1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C10H8N2O6/c13-9-5-18-8-2-1-6(12(16)17)3-7(8)11(9)4-10(14)15/h1-3H,4-5H2,(H,14,15)
InChIKey
BKZJXMCGQRZVLP-UHFFFAOYSA-N
Compound name
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.03824 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.04552 147.8
[M+Na]+ 275.02746 154.7
[M-H]- 251.03096 150.5
[M+NH4]+ 270.07206 161.4
[M+K]+ 291.00140 149.9
[M+H-H2O]+ 235.03550 145.4
[M+HCOO]- 297.03644 166.5
[M+CH3COO]- 311.05209 185.0
[M+Na-2H]- 273.01291 155.9
[M]+ 252.03769 146.8
[M]- 252.03879 146.8
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