CID 40559816

1423040-74-7

Structural Information

Molecular Formula
C10H12O3S
SMILES
C1C[C@@H](C2=CC=CC=C2S(=O)(=O)C1)O
InChI
InChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2/t9-/m0/s1
InChIKey
FSEYHWQLJZBUCB-VIFPVBQESA-N
Compound name
(5S)-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.05072 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 140.7
[M+Na]+ 235.03994 147.3
[M-H]- 211.04344 145.1
[M+NH4]+ 230.08454 160.8
[M+K]+ 251.01388 148.3
[M+H-H2O]+ 195.04798 137.0
[M+HCOO]- 257.04892 155.5
[M+CH3COO]- 271.06457 181.9
[M+Na-2H]- 233.02539 145.5
[M]+ 212.05017 138.0
[M]- 212.05127 138.0
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

No patent data available for this compound.