CID 17991732

(4-sulfophenyl) carbonate

Structural Information

Molecular Formula
C7H6O6S
SMILES
C1=CC(=CC=C1OC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C7H6O6S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKey
RDJHUDQNEKGTSS-UHFFFAOYSA-N
Compound name
4-carboxyoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

217.98851 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.995786 139.8
[M+Na]+ 240.977728 148.3
[M-H]- 216.981234 141.5
[M+NH4]+ 236.022333 157.1
[M+K]+ 256.951668 146.2
[M+H-H2O]+ 200.985770 134.7
[M+HCOO]- 262.986711 156.0
[M+CH3COO]- 277.002361 175.8
[M+Na-2H]- 238.963176 144.3
[M]+ 217.98796142 143.1
[M]- 217.98905858 143.1
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

patents stripe