CID 3675708

Einecs 264-596-6

Structural Information

Molecular Formula
C18H15O9PS3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)P(C2=CC(=CC=C2)S(=O)(=O)O)C3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C18H15O9PS3/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
InChIKey
ZBMZOFSLQIPSPW-UHFFFAOYSA-N
Compound name
3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

3957
Patents

501.96158 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.96886 201.4
[M+Na]+ 524.95080 205.2
[M-H]- 500.95430 203.8
[M+NH4]+ 519.99540 205.2
[M+K]+ 540.92474 199.0
[M+H-H2O]+ 484.95884 191.0
[M+HCOO]- 546.95978 208.5
[M+CH3COO]- 560.97543 223.3
[M+Na-2H]- 522.93625 206.4
[M]+ 501.96103 202.5
[M]- 501.96213 202.5
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