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]+ 184.04268 132.7
[M+Na]+ 206.02462 140.8
[M-H]- 182.02812 136.3
[M+NH4]+ 201.06922 152.0
[M+K]+ 221.99856 138.5
[M+H-H2O]+ 166.03266 127.6
[M+HCOO]- 228.03360 148.0
[M+CH3COO]- 242.04925 145.7
[M+Na-2H]- 204.01007 138.5
[M]+ 183.03485 131.3
[M]- 183.03595 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.