CID 102261219

Caffeic acid 3-sulfate

Structural Information

Molecular Formula
C9H8O7S
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
InChIKey
VWQNTRNACRFUCQ-DUXPYHPUSA-N
Compound name
(E)-3-(4-hydroxy-3-sulfooxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

259.99908 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.00636 150.1
[M+Na]+ 282.98830 157.9
[M-H]- 258.99180 150.1
[M+NH4]+ 278.03290 164.9
[M+K]+ 298.96224 154.7
[M+H-H2O]+ 242.99634 144.8
[M+HCOO]- 304.99728 164.4
[M+CH3COO]- 319.01293 182.3
[M+Na-2H]- 280.97375 152.9
[M]+ 259.99853 153.3
[M]- 259.99963 153.3
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