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

0
References

3253
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

literature stripe

Patent stripe

patents stripe