CID 69470608

3,4-dihydro-2h-benzo[b][1,4,5]oxathiazepine 1,1-dioxide

Structural Information

Molecular Formula
C8H9NO3S
SMILES
C1COC2=CC=CC=C2S(=O)(=O)N1
InChI
InChI=1S/C8H9NO3S/c10-13(11)8-4-2-1-3-7(8)12-6-5-9-13/h1-4,9H,5-6H2
InChIKey
OMLZQCAXQZDRQH-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

199.03032 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 135.5
[M+Na]+ 222.01954 142.5
[M-H]- 198.02304 139.2
[M+NH4]+ 217.06414 153.5
[M+K]+ 237.99348 144.5
[M+H-H2O]+ 182.02758 130.3
[M+HCOO]- 244.02852 149.2
[M+CH3COO]- 258.04417 147.7
[M+Na-2H]- 220.00499 142.6
[M]+ 199.02977 132.8
[M]- 199.03087 132.8
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