CID 75072

Einecs 218-417-3

Structural Information

Molecular Formula
C9H7NO4S
SMILES
C1=CC2=C(C(=C1)OS(=O)(=O)O)N=CC=C2
InChI
InChI=1S/C9H7NO4S/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)
InChIKey
LZWNCISSBNEUOF-UHFFFAOYSA-N
Compound name
quinolin-8-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1644
References

3094
Patents

225.00958 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01686 142.9
[M+Na]+ 247.99880 152.9
[M-H]- 224.00230 145.4
[M+NH4]+ 243.04340 160.6
[M+K]+ 263.97274 149.7
[M+H-H2O]+ 208.00684 137.0
[M+HCOO]- 270.00778 159.1
[M+CH3COO]- 284.02343 180.9
[M+Na-2H]- 245.98425 151.3
[M]+ 225.00903 146.8
[M]- 225.01013 146.8
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.