CID 3042961

Jpb 64

Structural Information

Molecular Formula

C₁₇H₁₅NO₄

SMILES

COC1=CC=CC=C1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3

InChI

InChI=1S/C17H15NO4/c1-21-15-5-3-2-4-11(15)7-9-14(19)12-6-8-13-16(10-12)22-17(20)18-13/h2-6,8,10H,7,9H2,1H3,(H,18,20)

InChIKey

SFTIPCQKFGYEIY-UHFFFAOYSA-N

Compound name

6-[3-(2-methoxyphenyl)propanoyl]-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 297.1001 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.107376	165.8
[M+Na]+	320.089318	175.7
[M-H]-	296.092824	172.4
[M+NH4]+	315.133923	180.5
[M+K]+	336.063258	172.1
[M+H-H2O]+	280.097360	158.1
[M+HCOO]-	342.098301	187.5
[M+CH3COO]-	356.113951	199.7
[M+Na-2H]-	318.074766	170.5
[M]+	297.09955142	171.0
[M]-	297.10064858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe