CID 49867689

2-amino-4h-1,3-benzoxathiin-4-ol

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1=CC=C2C(=C1)[C@@H](S[C@H](O2)N)O
InChI
InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
InChIKey
DVFUKUONLVBBEH-SFYZADRCSA-N
Compound name
(2S,4R)-2-amino-4H-1,3-benzoxathiin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0354 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 132.7
[M+Na]+ 206.024618 140.8
[M-H]- 182.028124 136.3
[M+NH4]+ 201.069223 152.0
[M+K]+ 221.998558 138.5
[M+H-H2O]+ 166.032660 127.6
[M+HCOO]- 228.033601 148.0
[M+CH3COO]- 242.049251 145.7
[M+Na-2H]- 204.010066 138.5
[M]+ 183.03485142 131.3
[M]- 183.03594858 131.3
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

No patent data available for this compound.