CID 4584003

89025-51-4

Structural Information

Molecular Formula
C6H4NO2S
SMILES
C1=CC=[N+]2C(=C1)SC(=O)O2
InChI
InChI=1S/C6H4NO2S/c8-6-9-7-4-2-1-3-5(7)10-6/h1-4H/q+1
InChIKey
NNXGSKAUEWNBJC-UHFFFAOYSA-N
Compound name
[1,4,2]oxathiazolo[2,3-a]pyridin-4-ium-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

153.99628 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00356 120.2
[M+Na]+ 176.98550 136.9
[M+NH4]+ 172.03010 131.2
[M+K]+ 192.95944 131.3
[M-H]- 152.98900 125.4
[M+Na-2H]- 174.97095 128.3
[M]+ 153.99573 125.0
[M]- 153.99683 125.0
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

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