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]+ 213.057996 140.7
[M+Na]+ 235.039938 147.3
[M-H]- 211.043444 145.1
[M+NH4]+ 230.084543 160.8
[M+K]+ 251.013878 148.3
[M+H-H2O]+ 195.047980 137.0
[M+HCOO]- 257.048921 155.5
[M+CH3COO]- 271.064571 181.9
[M+Na-2H]- 233.025386 145.5
[M]+ 212.05017142 138.0
[M]- 212.05126858 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.