CID 46065534

2-[4-(propan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H13NO3S
SMILES
CC(C)OC1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C13H13NO3S/c1-8(2)17-10-5-3-9(4-6-10)12-14-11(7-18-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKey
LLGQEFDWPCXNSC-UHFFFAOYSA-N
Compound name
2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-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 158.0
[M+Na]+ 286.050818 166.2
[M-H]- 262.054324 162.9
[M+NH4]+ 281.095423 175.0
[M+K]+ 302.024758 163.0
[M+H-H2O]+ 246.058860 151.3
[M+HCOO]- 308.059801 174.5
[M+CH3COO]- 322.075451 192.0
[M+Na-2H]- 284.036266 157.1
[M]+ 263.06105142 161.8
[M]- 263.06214858 161.8
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.