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]+ 276.01726 154.0
[M+Na]+ 297.99920 160.1
[M-H]- 274.00270 154.9
[M+NH4]+ 293.04380 168.1
[M+K]+ 313.97314 158.2
[M+H-H2O]+ 258.00724 147.8
[M+HCOO]- 320.00818 169.7
[M+CH3COO]- 334.02383 188.8
[M+Na-2H]- 295.98465 157.3
[M]+ 275.00943 157.0
[M]- 275.01053 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.