CID 28819604

Sodium 2-{2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl}acetate

Structural Information

Molecular Formula
C12H10ClNO2S
SMILES
C1=CC(=CC(=C1)Cl)CC2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C12H10ClNO2S/c13-9-3-1-2-8(4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
XAPJKAAEWFIUAU-UHFFFAOYSA-N
Compound name
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0121 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.01938 156.1
[M+Na]+ 290.00132 166.0
[M-H]- 266.00482 161.1
[M+NH4]+ 285.04592 174.1
[M+K]+ 305.97526 160.3
[M+H-H2O]+ 250.00936 150.4
[M+HCOO]- 312.01030 169.2
[M+CH3COO]- 326.02595 189.8
[M+Na-2H]- 287.98677 156.2
[M]+ 267.01155 160.7
[M]- 267.01265 160.7
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.