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

298
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 147.8
[M+Na]+ 266.99339 155.7
[M-H]- 242.99689 149.1
[M+NH4]+ 262.03799 163.9
[M+K]+ 282.96733 152.5
[M+H-H2O]+ 227.00143 142.4
[M+HCOO]- 289.00237 163.5
[M+CH3COO]- 303.01802 180.9
[M+Na-2H]- 264.97884 151.4
[M]+ 244.00362 151.1
[M]- 244.00472 151.1
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