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

868
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

literature stripe

Patent stripe

patents stripe