CID 6438761

Ta 3037a

Structural Information

Molecular Formula
C16H11NO4
SMILES
C1=CC=C(C=C1)/C=C\2/C(=O)OC3=CC=CC(=C3N2)C(=O)O
InChI
InChI=1S/C16H11NO4/c18-15(19)11-7-4-8-13-14(11)17-12(16(20)21-13)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)/b12-9-
InChIKey
INMSMQQFIAUCNQ-XFXZXTDPSA-N
Compound name
(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

281.06882 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.076096 161.7
[M+Na]+ 304.058038 169.1
[M-H]- 280.061544 165.9
[M+NH4]+ 299.102643 174.1
[M+K]+ 320.031978 164.7
[M+H-H2O]+ 264.066080 153.5
[M+HCOO]- 326.067021 177.3
[M+CH3COO]- 340.082671 194.3
[M+Na-2H]- 302.043486 166.5
[M]+ 281.06827142 158.9
[M]- 281.06936858 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe