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]+ 264.06888 158.0
[M+Na]+ 286.05082 166.2
[M-H]- 262.05432 162.9
[M+NH4]+ 281.09542 175.0
[M+K]+ 302.02476 163.0
[M+H-H2O]+ 246.05886 151.3
[M+HCOO]- 308.05980 174.5
[M+CH3COO]- 322.07545 192.0
[M+Na-2H]- 284.03627 157.1
[M]+ 263.06105 161.8
[M]- 263.06215 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.