CID 4962604

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

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CCC1=CC=C(C=C1)C2=NC(=C(S2)C(=O)O)C
InChI
InChI=1S/C13H13NO2S/c1-3-9-4-6-10(7-5-9)12-14-8(2)11(17-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey
PJCLTRLEYYGFNR-UHFFFAOYSA-N
Compound name
2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

247.0667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.073976 154.1
[M+Na]+ 270.055918 163.8
[M-H]- 246.059424 159.4
[M+NH4]+ 265.100523 172.3
[M+K]+ 286.029858 159.4
[M+H-H2O]+ 230.063960 147.8
[M+HCOO]- 292.064901 171.4
[M+CH3COO]- 306.080551 190.2
[M+Na-2H]- 268.041366 153.5
[M]+ 247.06615142 157.5
[M]- 247.06724858 157.5
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