CID 3065452

108097-77-4

Structural Information

Molecular Formula

C₉H₁₁NO₄

SMILES

CC1(CC2=NOCC2=C(O1)C(=O)O)C

InChI

InChI=1S/C9H11NO4/c1-9(2)3-6-5(4-13-10-6)7(14-9)8(11)12/h3-4H2,1-2H3,(H,11,12)

InChIKey

SUQWKGROKOJOTC-UHFFFAOYSA-N

Compound name

6,6-dimethyl-3,7-dihydropyrano[4,3-c][1,2]oxazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.0688 Da
Monoisotopic Mass: 0.3
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]+	198.076076	138.3
[M+Na]+	220.058018	147.4
[M-H]-	196.061524	141.8
[M+NH4]+	215.102623	158.0
[M+K]+	236.031958	148.2
[M+H-H2O]+	180.066060	133.6
[M+HCOO]-	242.067001	155.9
[M+CH3COO]-	256.082651	179.9
[M+Na-2H]-	218.043466	145.1
[M]+	197.06825142	140.4
[M]-	197.06934858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.