CID 378

4-nitrophenyl phosphate

Structural Information

Molecular Formula
C6H6NO6P
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
InChI
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
InChIKey
XZKIHKMTEMTJQX-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22783
References

84220
Patents

218.99327 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.00055 138.3
[M+Na]+ 241.98249 145.4
[M-H]- 217.98599 139.0
[M+NH4]+ 237.02709 154.9
[M+K]+ 257.95643 140.6
[M+H-H2O]+ 201.99053 135.6
[M+HCOO]- 263.99147 166.6
[M+CH3COO]- 278.00712 173.6
[M+Na-2H]- 239.96794 146.4
[M]+ 218.99272 138.3
[M]- 218.99382 138.3
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