CID 83418

13414-95-4

Structural Information

Molecular Formula
C8H8OS
SMILES
C1CC2=C(C=CS2)C(=O)C1
InChI
InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
InChIKey
GJEKNELSXNSYAQ-UHFFFAOYSA-N
Compound name
6,7-dihydro-5H-1-benzothiophen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

774
Patents

152.02959 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.036866 128.3
[M+Na]+ 175.018808 137.3
[M-H]- 151.022314 133.2
[M+NH4]+ 170.063413 153.1
[M+K]+ 190.992748 134.8
[M+H-H2O]+ 135.026850 124.0
[M+HCOO]- 197.027791 146.4
[M+CH3COO]- 211.043441 142.8
[M+Na-2H]- 173.004256 132.0
[M]+ 152.02904142 128.3
[M]- 152.03013858 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe