CID 16777305

4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoic acid

Structural Information

Molecular Formula
C11H8ClNO2S
SMILES
C1=CC(=CC=C1C2=NC(=CS2)CCl)C(=O)O
InChI
InChI=1S/C11H8ClNO2S/c12-5-9-6-16-10(13-9)7-1-3-8(4-2-7)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
MTFQTWYTXNKGAU-UHFFFAOYSA-N
Compound name
4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

252.99643 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.003706 151.7
[M+Na]+ 275.985648 162.0
[M-H]- 251.989154 156.8
[M+NH4]+ 271.030253 170.2
[M+K]+ 291.959588 156.5
[M+H-H2O]+ 235.993690 146.1
[M+HCOO]- 297.994631 165.1
[M+CH3COO]- 312.010281 186.8
[M+Na-2H]- 273.971096 152.3
[M]+ 252.99588142 155.8
[M]- 252.99697858 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