CID 7131859

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

Structural Information

Molecular Formula
C12H11NO3S
SMILES
CC1=NC(=CS1)COC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO3S/c1-8-13-10(7-17-8)6-16-11-4-2-3-9(5-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
AKSSOQQGEAWRTP-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

249.04596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.053236 153.4
[M+Na]+ 272.035178 162.4
[M-H]- 248.038684 158.4
[M+NH4]+ 267.079783 171.1
[M+K]+ 288.009118 158.9
[M+H-H2O]+ 232.043220 146.8
[M+HCOO]- 294.044161 171.3
[M+CH3COO]- 308.059811 188.1
[M+Na-2H]- 270.020626 154.1
[M]+ 249.04541142 157.4
[M]- 249.04650858 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.