CID 4980372

472805-74-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

CC1=C(SC(=N1)C2=CC=CC=C2OC)C(=O)O

InChI

InChI=1S/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)

InChIKey

INVCLUFEKIDXBW-UHFFFAOYSA-N

Compound name

2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 249.04596 Da
Monoisotopic Mass: 2.8
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]+	250.053236	153.0
[M+Na]+	272.035178	162.9
[M-H]-	248.038684	158.4
[M+NH4]+	267.079783	171.0
[M+K]+	288.009118	159.3
[M+H-H2O]+	232.043220	146.6
[M+HCOO]-	294.044161	170.8
[M+CH3COO]-	308.059811	189.3
[M+Na-2H]-	270.020626	153.0
[M]+	249.04541142	157.4
[M]-	249.04650858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe