CID 28871

Fentiazac

Structural Information

Molecular Formula
C17H12ClNO2S
SMILES
C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKey
JIEKMACRVQTPRC-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

69
References

22036
Patents

329.02774 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.035016 173.1
[M+Na]+ 352.016958 183.1
[M-H]- 328.020464 181.3
[M+NH4]+ 347.061563 188.4
[M+K]+ 367.990898 175.9
[M+H-H2O]+ 312.025000 166.1
[M+HCOO]- 374.025941 186.0
[M+CH3COO]- 388.041591 184.7
[M+Na-2H]- 350.002406 172.5
[M]+ 329.02719142 177.5
[M]- 329.02828858 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe