CID 154927

Benzophenone-9

Structural Information

Molecular Formula
C15H14O11S2
SMILES
COC1=C(C=C(C(=C1)O)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H14O11S2/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKey
UYZZHENGTKPYMN-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6924
Patents

433.99774 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.00502 192.9
[M+Na]+ 456.98696 200.2
[M+NH4]+ 452.03156 193.8
[M+K]+ 472.96090 197.7
[M-H]- 432.99046 189.1
[M+Na-2H]- 454.97241 193.8
[M]+ 433.99719 193.3
[M]- 433.99829 193.3
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