CID 2560443

1015533-53-5

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CCC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C13H13NO2S/c1-2-9-3-5-10(6-4-9)13-14-11(8-17-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKey
LQSQCPPYDPAYKK-UHFFFAOYSA-N
Compound name
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 155.3
[M+Na]+ 270.05592 167.6
[M+NH4]+ 265.10052 163.4
[M+K]+ 286.02986 161.0
[M-H]- 246.05942 158.0
[M+Na-2H]- 268.04137 161.6
[M]+ 247.06615 158.2
[M]- 247.06725 158.2
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

No patent data available for this compound.