CID 4980720

876866-75-0

Structural Information

Molecular Formula
C12H10ClNO3S
SMILES
C1=CC(=CC=C1OCC2=NC(=CS2)CC(=O)O)Cl
InChI
InChI=1S/C12H10ClNO3S/c13-8-1-3-10(4-2-8)17-6-11-14-9(7-18-11)5-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
IYHBMODYRFZOHK-UHFFFAOYSA-N
Compound name
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.014276 159.1
[M+Na]+ 305.996218 168.7
[M-H]- 281.999724 164.0
[M+NH4]+ 301.040823 176.2
[M+K]+ 321.970158 163.6
[M+H-H2O]+ 266.004260 153.1
[M+HCOO]- 328.005201 172.3
[M+CH3COO]- 342.020851 191.8
[M+Na-2H]- 303.981666 159.3
[M]+ 283.00645142 165.0
[M]- 283.00754858 165.0
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.