CID 80461625

5-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCC1CCC2=C(C1)C(=NO2)C(=O)O

InChI

InChI=1S/C10H13NO3/c1-2-6-3-4-8-7(5-6)9(10(12)13)11-14-8/h6H,2-5H2,1H3,(H,12,13)

InChIKey

IOJWQHJGMUJEAL-UHFFFAOYSA-N

Compound name

5-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 195.08954 Da
Monoisotopic Mass: 2.3
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]+	196.096816	141.0
[M+Na]+	218.078758	148.7
[M-H]-	194.082264	143.4
[M+NH4]+	213.123363	160.1
[M+K]+	234.052698	147.7
[M+H-H2O]+	178.086800	135.4
[M+HCOO]-	240.087741	159.1
[M+CH3COO]-	254.103391	180.9
[M+Na-2H]-	216.064206	145.2
[M]+	195.08899142	141.0
[M]-	195.09008858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe