CID 87293012

1289463-84-8

Structural Information

Molecular Formula
C19H14F3O6PS2
SMILES
C1=CC=C(C(=C1)C(F)(F)F)P(C2=CC(=CC=C2)S(=O)(=O)O)C3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C19H14F3O6PS2/c20-19(21,22)17-9-1-2-10-18(17)29(13-5-3-7-15(11-13)30(23,24)25)14-6-4-8-16(12-14)31(26,27)28/h1-12H,(H,23,24,25)(H,26,27,28)
InChIKey
UVEDFUDIRWWBMK-UHFFFAOYSA-N
Compound name
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

489.99216 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.99944 199.6
[M+Na]+ 512.98138 205.7
[M-H]- 488.98488 201.0
[M+NH4]+ 508.02598 205.4
[M+K]+ 528.95532 199.6
[M+H-H2O]+ 472.98942 186.4
[M+HCOO]- 534.99036 209.0
[M+CH3COO]- 549.00601 225.3
[M+Na-2H]- 510.96683 200.3
[M]+ 489.99161 198.5
[M]- 489.99271 198.5
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

patents stripe