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

29
Patents

166.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 132.3
[M+Na]+ 189.034458 141.7
[M-H]- 165.037964 137.4
[M+NH4]+ 184.079063 156.9
[M+K]+ 205.008398 138.9
[M+H-H2O]+ 149.042500 128.0
[M+HCOO]- 211.043441 150.0
[M+CH3COO]- 225.059091 176.7
[M+Na-2H]- 187.019906 134.8
[M]+ 166.04469142 133.0
[M]- 166.04578858 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