CID 14586953

127700-78-1

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CCC1=NOC(C1)CC(=O)O

InChI

InChI=1S/C7H11NO3/c1-2-5-3-6(11-8-5)4-7(9)10/h6H,2-4H2,1H3,(H,9,10)

InChIKey

RJGVYIKJSMBGDK-UHFFFAOYSA-N

Compound name

2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 157.0739 Da
Monoisotopic Mass: 0.2
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]+	158.08118	131.7
[M+Na]+	180.06312	139.3
[M-H]-	156.06662	133.3
[M+NH4]+	175.10772	151.1
[M+K]+	196.03706	139.6
[M+H-H2O]+	140.07116	126.1
[M+HCOO]-	202.07210	152.3
[M+CH3COO]-	216.08775	172.8
[M+Na-2H]-	178.04857	136.2
[M]+	157.07335	132.7
[M]-	157.07445	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe