CID 325807

63743-71-5

Structural Information

Molecular Formula
C16H12Cl2OS
SMILES
CC1=CC2=C(C=C1)SC(C2=O)(C(C3=CC=CC=C3)Cl)Cl
InChI
InChI=1S/C16H12Cl2OS/c1-10-7-8-13-12(9-10)15(19)16(18,20-13)14(17)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKey
UUNNIHVNWOGCQJ-UHFFFAOYSA-N
Compound name
2-chloro-2-[chloro(phenyl)methyl]-5-methyl-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9986 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00588 169.6
[M+Na]+ 344.98782 180.8
[M-H]- 320.99132 177.4
[M+NH4]+ 340.03242 190.9
[M+K]+ 360.96176 173.5
[M+H-H2O]+ 304.99586 165.5
[M+HCOO]- 366.99680 177.4
[M+CH3COO]- 381.01245 181.9
[M+Na-2H]- 342.97327 170.2
[M]+ 321.99805 175.0
[M]- 321.99915 175.0
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.