CID 4303689

308103-66-4

Structural Information

Molecular Formula
C18H15O6PS2
SMILES
C1=CC=C(C=C1)P(C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C18H15O6PS2/c19-26(20,21)17-10-6-15(7-11-17)25(14-4-2-1-3-5-14)16-8-12-18(13-9-16)27(22,23)24/h1-13H,(H,19,20,21)(H,22,23,24)
InChIKey
HEMCNETVISWSCS-UHFFFAOYSA-N
Compound name
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

793
Patents

422.00476 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01204 188.3
[M+Na]+ 444.99398 194.1
[M-H]- 420.99748 193.7
[M+NH4]+ 440.03858 196.8
[M+K]+ 460.96792 188.5
[M+H-H2O]+ 405.00202 177.8
[M+HCOO]- 467.00296 202.7
[M+CH3COO]- 481.01861 213.7
[M+Na-2H]- 442.97943 189.7
[M]+ 422.00421 190.1
[M]- 422.00531 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.