CID 76570

Uvinul ds 49

Structural Information

Molecular Formula
C15H14O8S
SMILES
COC1=CC(=C(C=C1)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)O)O
InChI
InChI=1S/C15H14O8S/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17/h3-7,16-17H,1-2H3,(H,19,20,21)
InChIKey
RPPHWBSWFASQRA-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1265
Patents

354.04092 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04820 173.5
[M+Na]+ 377.03014 181.5
[M-H]- 353.03364 177.1
[M+NH4]+ 372.07474 184.6
[M+K]+ 393.00408 178.7
[M+H-H2O]+ 337.03818 166.6
[M+HCOO]- 399.03912 187.1
[M+CH3COO]- 413.05477 204.3
[M+Na-2H]- 375.01559 174.6
[M]+ 354.04037 179.7
[M]- 354.04147 179.7
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