CID 85801378

Beta-nitrophenylphosphate

Structural Information

Molecular Formula
C18H12N3O10P
SMILES
C1=CC(=CC(=C1)OP(=O)(OC2=CC=CC(=C2)[N+](=O)[O-])OC3=CC=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H12N3O10P/c22-19(23)13-4-1-7-16(10-13)29-32(28,30-17-8-2-5-14(11-17)20(24)25)31-18-9-3-6-15(12-18)21(26)27/h1-12H
InChIKey
AIJAJGQAPNYWOW-UHFFFAOYSA-N
Compound name
tris(3-nitrophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

461.02603 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.03331 198.8
[M+Na]+ 484.01525 204.7
[M+NH4]+ 479.05985 208.2
[M+K]+ 499.98919 213.5
[M-H]- 460.01875 198.0
[M+Na-2H]- 482.00070 197.7
[M]+ 461.02548 202.1
[M]- 461.02658 202.1
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