CID 6070438

Zosteric acid

Structural Information

Molecular Formula
C9H8O6S
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
InChIKey
OYDCCWNLILCHDJ-ZZXKWVIFSA-N
Compound name
(E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

291
Patents

244.00417 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.01145 150.1
[M+Na]+ 266.99339 159.2
[M+NH4]+ 262.03799 154.9
[M+K]+ 282.96733 154.8
[M-H]- 242.99689 147.7
[M+Na-2H]- 264.97884 152.9
[M]+ 244.00362 150.8
[M]- 244.00472 150.8
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