CID 12371621

65039-90-9

Structural Information

Molecular Formula
C10H10OS
SMILES
C1CSC2=CC=CC=C2CC1=O
InChI
InChI=1S/C10H10OS/c11-9-5-6-12-10-4-2-1-3-8(10)7-9/h1-4H,5-7H2
InChIKey
RMKIJTZGUNUYHT-UHFFFAOYSA-N
Compound name
3,5-dihydro-2H-1-benzothiepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

178.04524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05252 133.4
[M+Na]+ 201.03446 138.9
[M-H]- 177.03796 138.7
[M+NH4]+ 196.07906 153.5
[M+K]+ 217.00840 140.1
[M+H-H2O]+ 161.04250 129.4
[M+HCOO]- 223.04344 149.3
[M+CH3COO]- 237.05909 145.9
[M+Na-2H]- 199.01991 137.9
[M]+ 178.04469 129.8
[M]- 178.04579 129.8
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