CID 79962

5858-07-1

Structural Information

Molecular Formula
C9H7ClOS
SMILES
CC1=CC(=CC2=C1C(=O)CS2)Cl
InChI
InChI=1S/C9H7ClOS/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-3H,4H2,1H3
InChIKey
UPPUKRIDAPMTRP-UHFFFAOYSA-N
Compound name
6-chloro-4-methyl-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

197.99062 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.997896 137.6
[M+Na]+ 220.979838 149.6
[M-H]- 196.983344 143.3
[M+NH4]+ 216.024443 162.1
[M+K]+ 236.953778 144.8
[M+H-H2O]+ 180.987880 134.4
[M+HCOO]- 242.988821 152.1
[M+CH3COO]- 257.004471 152.5
[M+Na-2H]- 218.965286 139.9
[M]+ 197.99007142 142.0
[M]- 197.99116858 142.0
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.