CID 21085472

2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9NO3S
SMILES
C1=CC=C(C=C1)OCC2=NC(=CS2)C(=O)O
InChI
InChI=1S/C11H9NO3S/c13-11(14)9-7-16-10(12-9)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKey
LJOUWCZLNURASK-UHFFFAOYSA-N
Compound name
2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

235.03032 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.03760 149.3
[M+Na]+ 258.01954 157.9
[M-H]- 234.02304 154.1
[M+NH4]+ 253.06414 167.2
[M+K]+ 273.99348 154.6
[M+H-H2O]+ 218.02758 142.6
[M+HCOO]- 280.02852 167.5
[M+CH3COO]- 294.04417 184.0
[M+Na-2H]- 256.00499 151.1
[M]+ 235.02977 152.5
[M]- 235.03087 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe