CID 12330800

16957-79-2

Structural Information

Molecular Formula
C9H8O3S
SMILES
CC1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C9H8O3S/c1-6-9(10)7-4-2-3-5-8(7)13(6,11)12/h2-6H,1H3
InChIKey
MQLDRFDZRIIXAS-UHFFFAOYSA-N
Compound name
2-methyl-1,1-dioxo-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

196.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02669 134.8
[M+Na]+ 219.00863 147.2
[M-H]- 195.01213 140.9
[M+NH4]+ 214.05323 160.3
[M+K]+ 234.98257 144.1
[M+H-H2O]+ 179.01667 131.4
[M+HCOO]- 241.01761 154.7
[M+CH3COO]- 255.03326 179.5
[M+Na-2H]- 216.99408 139.5
[M]+ 196.01886 139.3
[M]- 196.01996 139.3
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

patents stripe