CID 121601458

3-ethyl-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CCC1=NOC(C1)(C)C(=O)O

InChI

InChI=1S/C7H11NO3/c1-3-5-4-7(2,6(9)10)11-8-5/h3-4H2,1-2H3,(H,9,10)

InChIKey

RMTCHCDAJSJHJP-UHFFFAOYSA-N

Compound name

3-ethyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 157.0739 Da
Monoisotopic Mass: 0.4
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]+	158.081176	129.9
[M+Na]+	180.063118	138.4
[M-H]-	156.066624	131.9
[M+NH4]+	175.107723	151.4
[M+K]+	196.037058	139.0
[M+H-H2O]+	140.071160	125.4
[M+HCOO]-	202.072101	150.6
[M+CH3COO]-	216.087751	172.4
[M+Na-2H]-	178.048566	135.8
[M]+	157.07335142	131.3
[M]-	157.07444858	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe