CID 3039438

3-bromo-4-nitrophenyl dimethyl phosphate

Structural Information

Molecular Formula
C8H9BrNO6P
SMILES
COP(=O)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C8H9BrNO6P/c1-14-17(13,15-2)16-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
InChIKey
LBTZPTRGHPKLHH-UHFFFAOYSA-N
Compound name
(3-bromo-4-nitrophenyl) dimethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.9351 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.94238 165.2
[M+Na]+ 347.92432 176.0
[M-H]- 323.92782 171.0
[M+NH4]+ 342.96892 182.9
[M+K]+ 363.89826 163.3
[M+H-H2O]+ 307.93236 166.5
[M+HCOO]- 369.93330 192.3
[M+CH3COO]- 383.94895 195.9
[M+Na-2H]- 345.90977 172.6
[M]+ 324.93455 188.5
[M]- 324.93565 188.5
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.