CID 121553770

1909336-66-8

Structural Information

Molecular Formula
C9H11NO3S
SMILES
C1C(OC2=CC=CC=C2S1(=O)=O)CN
InChI
InChI=1S/C9H11NO3S/c10-5-7-6-14(11,12)9-4-2-1-3-8(9)13-7/h1-4,7H,5-6,10H2
InChIKey
IQZDAXFQNLBYPP-UHFFFAOYSA-N
Compound name
(4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 139.2
[M+Na]+ 236.03518 148.4
[M-H]- 212.03868 144.2
[M+NH4]+ 231.07978 159.8
[M+K]+ 252.00912 146.4
[M+H-H2O]+ 196.04322 134.0
[M+HCOO]- 258.04416 156.1
[M+CH3COO]- 272.05981 184.0
[M+Na-2H]- 234.02063 146.3
[M]+ 213.04541 140.3
[M]- 213.04651 140.3
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.