CID 62384828

1343317-66-7

Structural Information

Molecular Formula

C₉H₁₁NO₃S

SMILES

C1COCCC1C2=NC=C(S2)C(=O)O

InChI

InChI=1S/C9H11NO3S/c11-9(12)7-5-10-8(14-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)

InChIKey

SBXVQXNODXBJMB-UHFFFAOYSA-N

Compound name

2-(oxan-4-yl)-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 213.04596 Da
Monoisotopic Mass: 1.2
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]+	214.053236	144.2
[M+Na]+	236.035178	150.7
[M-H]-	212.038684	148.8
[M+NH4]+	231.079783	161.6
[M+K]+	252.009118	149.6
[M+H-H2O]+	196.043220	138.1
[M+HCOO]-	258.044161	158.0
[M+CH3COO]-	272.059811	179.1
[M+Na-2H]-	234.020626	144.9
[M]+	213.04541142	143.1
[M]-	213.04650858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe