CID 1757

4-phosphonooxy-phenyl-methyl-[4-phosphonooxy]benzen

Structural Information

Molecular Formula
C13H14O8P2
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
InChIKey
LGSCVLKUKMBYNC-UHFFFAOYSA-N
Compound name
[4-[(4-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0164 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.02368 178.9
[M+Na]+ 383.00562 184.0
[M-H]- 359.00912 178.2
[M+NH4]+ 378.05022 188.9
[M+K]+ 398.97956 182.6
[M+H-H2O]+ 343.01366 167.2
[M+HCOO]- 405.01460 205.7
[M+CH3COO]- 419.03025 202.8
[M+Na-2H]- 380.99107 180.7
[M]+ 360.01585 181.4
[M]- 360.01695 181.4
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

No patent data available for this compound.