CID 3059538

Brn 5618137

Structural Information

Molecular Formula
C17H13NO6
SMILES
COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O
InChI
InChI=1S/C17H13NO6/c1-23-12-5-2-10(3-6-12)16(21)11-4-7-13-14(8-11)24-17(22)18(13)9-15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKey
UFIUFDKDZGNDBH-UHFFFAOYSA-N
Compound name
2-[6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07428 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08156 169.9
[M+Na]+ 350.06350 180.0
[M-H]- 326.06700 177.0
[M+NH4]+ 345.10810 183.2
[M+K]+ 366.03744 178.0
[M+H-H2O]+ 310.07154 162.2
[M+HCOO]- 372.07248 191.0
[M+CH3COO]- 386.08813 205.7
[M+Na-2H]- 348.04895 173.1
[M]+ 327.07373 177.0
[M]- 327.07483 177.0
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

No patent data available for this compound.