CID 18802101

4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₉NO₃

SMILES

C1CC2=C(C3=CC=CC=C31)ON=C2C(=O)O

InChI

InChI=1S/C12H9NO3/c14-12(15)10-9-6-5-7-3-1-2-4-8(7)11(9)16-13-10/h1-4H,5-6H2,(H,14,15)

InChIKey

OSRPSNRZOFWYFX-UHFFFAOYSA-N

Compound name

4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 215.05824 Da
Monoisotopic Mass: 2.2
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]+	216.065516	142.7
[M+Na]+	238.047458	151.9
[M-H]-	214.050964	146.5
[M+NH4]+	233.092063	161.8
[M+K]+	254.021398	149.5
[M+H-H2O]+	198.055500	136.6
[M+HCOO]-	260.056441	161.4
[M+CH3COO]-	274.072091	155.8
[M+Na-2H]-	236.032906	149.6
[M]+	215.05769142	143.6
[M]-	215.05878858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe