CID 12637165

5279-03-8

Structural Information

Molecular Formula
C9H10OS
SMILES
CC1=CC2=C(S1)CCCC2=O
InChI
InChI=1S/C9H10OS/c1-6-5-7-8(10)3-2-4-9(7)11-6/h5H,2-4H2,1H3
InChIKey
YLBYTFFQSQXGAK-UHFFFAOYSA-N
Compound name
2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

166.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 132.3
[M+Na]+ 189.03446 141.7
[M-H]- 165.03796 137.4
[M+NH4]+ 184.07906 156.9
[M+K]+ 205.00840 138.9
[M+H-H2O]+ 149.04250 128.0
[M+HCOO]- 211.04344 150.0
[M+CH3COO]- 225.05909 176.7
[M+Na-2H]- 187.01991 134.8
[M]+ 166.04469 133.0
[M]- 166.04579 133.0
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

patents stripe