CID 7017673

33230-32-9

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

C1CCC2=C(CC1)ON=C2C(=O)O

InChI

InChI=1S/C9H11NO3/c11-9(12)8-6-4-2-1-3-5-7(6)13-10-8/h1-5H2,(H,11,12)

InChIKey

IOXIIOUTRNRNQM-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 181.0739 Da
Monoisotopic Mass: 2.0
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]+	182.08118	136.1
[M+Na]+	204.06312	144.4
[M+NH4]+	199.10772	142.9
[M+K]+	220.03706	143.6
[M-H]-	180.06662	137.0
[M+Na-2H]-	202.04857	139.1
[M]+	181.07335	137.3
[M]-	181.07445	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe