CID 169501861

Salicyluric-sulfate

Structural Information

Molecular Formula
C9H9NO7S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)OS(=O)(=O)O)O
InChI
InChI=1S/C9H9NO7S/c11-7-4-2-1-3-6(7)9(13)10-5-8(12)17-18(14,15)16/h1-4,11H,5H2,(H,10,13)(H,14,15,16)
InChIKey
FPRGNYUSFVQDIK-UHFFFAOYSA-N
Compound name
sulfo 2-[(2-hydroxybenzoyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

275.00998 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.017256 154.0
[M+Na]+ 297.999198 160.1
[M-H]- 274.002704 154.9
[M+NH4]+ 293.043803 168.1
[M+K]+ 313.973138 158.2
[M+H-H2O]+ 258.007240 147.8
[M+HCOO]- 320.008181 169.7
[M+CH3COO]- 334.023831 188.8
[M+Na-2H]- 295.984646 157.3
[M]+ 275.00943142 157.0
[M]- 275.01052858 157.0
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

No patent data available for this compound.