CID 4962559

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C11H8ClNO2S
SMILES
C1=CC=C(C(=C1)C2=NC(=CS2)CC(=O)O)Cl
InChI
InChI=1S/C11H8ClNO2S/c12-9-4-2-1-3-8(9)11-13-7(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
YHTKTBSWVKJNQG-UHFFFAOYSA-N
Compound name
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.99643 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00371 151.7
[M+Na]+ 275.98565 162.0
[M-H]- 251.98915 156.8
[M+NH4]+ 271.03025 170.2
[M+K]+ 291.95959 156.5
[M+H-H2O]+ 235.99369 146.1
[M+HCOO]- 297.99463 165.1
[M+CH3COO]- 312.01028 186.8
[M+Na-2H]- 273.97110 152.3
[M]+ 252.99588 155.8
[M]- 252.99698 155.8
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

patents stripe