CID 107438

3648-94-0

Structural Information

Molecular Formula
C10H11NO3S
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)CCC(=O)N2
InChI
InChI=1S/C10H11NO3S/c1-7-2-3-9-8(6-7)11-10(12)4-5-15(9,13)14/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKey
GASHTLYMYMLZPZ-UHFFFAOYSA-N
Compound name
7-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.04596 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.05324 143.2
[M+Na]+ 248.03518 151.1
[M-H]- 224.03868 146.6
[M+NH4]+ 243.07978 161.8
[M+K]+ 264.00912 151.5
[M+H-H2O]+ 208.04322 138.3
[M+HCOO]- 270.04416 157.0
[M+CH3COO]- 284.05981 184.8
[M+Na-2H]- 246.02063 147.5
[M]+ 225.04541 140.8
[M]- 225.04651 140.8
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.