CID 4980400

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

Structural Information

Molecular Formula
C13H13NO3S
SMILES
CCOC1=CC=C(C=C1)C2=NC(=C(S2)C(=O)O)C
InChI
InChI=1S/C13H13NO3S/c1-3-17-10-6-4-9(5-7-10)12-14-8(2)11(18-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey
GRPDYMCIQAAWNO-UHFFFAOYSA-N
Compound name
2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0616 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.068876 157.5
[M+Na]+ 286.050818 166.9
[M-H]- 262.054324 162.7
[M+NH4]+ 281.095423 174.9
[M+K]+ 302.024758 163.1
[M+H-H2O]+ 246.058860 150.9
[M+HCOO]- 308.059801 175.0
[M+CH3COO]- 322.075451 192.3
[M+Na-2H]- 284.036266 157.0
[M]+ 263.06105142 162.2
[M]- 263.06214858 162.2
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.