CID 17499420

949259-81-8

Structural Information

Molecular Formula
C11H8ClNO3S
SMILES
C1=CC(=CC=C1OCC2=NC(=CS2)C(=O)O)Cl
InChI
InChI=1S/C11H8ClNO3S/c12-7-1-3-8(4-2-7)16-5-10-13-9(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
UOTHAPWMGICKEA-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.99133 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.99861 154.6
[M+Na]+ 291.98055 164.7
[M-H]- 267.98405 159.8
[M+NH4]+ 287.02515 172.4
[M+K]+ 307.95449 159.8
[M+H-H2O]+ 251.98859 148.9
[M+HCOO]- 313.98953 168.2
[M+CH3COO]- 328.00518 188.9
[M+Na-2H]- 289.96600 155.4
[M]+ 268.99078 160.2
[M]- 268.99188 160.2
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

patents stripe