CID 3345673

57188-46-2

Structural Information

Molecular Formula
C14H12ClN2O7P
SMILES
C1=CC(=CC=C1COP(=O)(OCC2=CC=C(C=C2)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H12ClN2O7P/c15-25(22,23-9-11-1-5-13(6-2-11)16(18)19)24-10-12-3-7-14(8-4-12)17(20)21/h1-8H,9-10H2
InChIKey
IGRFBFTXYUVGAQ-UHFFFAOYSA-N
Compound name
1-[[chloro-[(4-nitrophenyl)methoxy]phosphoryl]oxymethyl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

386.00708 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.01436 181.8
[M+Na]+ 408.99630 185.8
[M-H]- 384.99980 187.3
[M+NH4]+ 404.04090 191.9
[M+K]+ 424.97024 175.4
[M+H-H2O]+ 369.00434 181.2
[M+HCOO]- 431.00528 206.6
[M+CH3COO]- 445.02093 203.7
[M+Na-2H]- 406.98175 190.2
[M]+ 386.00653 184.6
[M]- 386.00763 184.6
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