CID 53538

Brn 5621351

Structural Information

Molecular Formula
C18H15NO6
SMILES
CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)OC)OC1=O
InChI
InChI=1S/C18H15NO6/c1-10(17(21)22)19-14-8-5-12(9-15(14)25-18(19)23)16(20)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3,(H,21,22)
InChIKey
JNZFADUDCJITDA-UHFFFAOYSA-N
Compound name
2-[6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.08994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 174.3
[M+Na]+ 364.07916 183.7
[M-H]- 340.08266 181.4
[M+NH4]+ 359.12376 187.0
[M+K]+ 380.05310 182.1
[M+H-H2O]+ 324.08720 166.7
[M+HCOO]- 386.08814 194.1
[M+CH3COO]- 400.10379 209.6
[M+Na-2H]- 362.06461 175.9
[M]+ 341.08939 181.3
[M]- 341.09049 181.3
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.