CID 12034626

(3-bromo-2,6-dimethoxy-4-pyridyl)di-3,5-xylylphosphine oxide

Structural Information

Molecular Formula
C23H25BrNO3P
SMILES
CC1=CC(=CC(=C1)P(=O)(C2=CC(=CC(=C2)C)C)C3=CC(=NC(=C3Br)OC)OC)C
InChI
InChI=1S/C23H25BrNO3P/c1-14-7-15(2)10-18(9-14)29(26,19-11-16(3)8-17(4)12-19)20-13-21(27-5)25-23(28-6)22(20)24/h7-13H,1-6H3
InChIKey
QLDONYXNHGEDKE-UHFFFAOYSA-N
Compound name
4-bis(3,5-dimethylphenyl)phosphoryl-3-bromo-2,6-dimethoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.07553 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.08281 214.5
[M+Na]+ 496.06475 225.9
[M-H]- 472.06825 224.7
[M+NH4]+ 491.10935 226.2
[M+K]+ 512.03869 214.1
[M+H-H2O]+ 456.07279 208.5
[M+HCOO]- 518.07373 236.2
[M+CH3COO]- 532.08938 235.1
[M+Na-2H]- 494.05020 212.1
[M]+ 473.07498 238.5
[M]- 473.07608 238.5
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

No patent data available for this compound.