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
2
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]+ 198.99790 137.6
[M+Na]+ 220.97984 149.6
[M-H]- 196.98334 143.3
[M+NH4]+ 216.02444 162.1
[M+K]+ 236.95378 144.8
[M+H-H2O]+ 180.98788 134.4
[M+HCOO]- 242.98882 152.1
[M+CH3COO]- 257.00447 152.5
[M+Na-2H]- 218.96529 139.9
[M]+ 197.99007 142.0
[M]- 197.99117 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.