CID 3007599

107659-22-3

Structural Information

Molecular Formula
C16H13ClN2O2S
SMILES
C1=CSC(=C1)C(=O)C(CN2C=CN=C2)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H13ClN2O2S/c17-13-5-3-12(4-6-13)16(21,10-19-8-7-18-11-19)15(20)14-2-1-9-22-14/h1-9,11,21H,10H2
InChIKey
HBJLFDSODVDIIL-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-hydroxy-3-imidazol-1-yl-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.03864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04592 176.3
[M+Na]+ 355.02786 186.3
[M-H]- 331.03136 183.8
[M+NH4]+ 350.07246 191.6
[M+K]+ 371.00180 180.3
[M+H-H2O]+ 315.03590 169.2
[M+HCOO]- 377.03684 188.9
[M+CH3COO]- 391.05249 187.8
[M+Na-2H]- 353.01331 176.3
[M]+ 332.03809 181.7
[M]- 332.03919 181.7
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

No patent data available for this compound.