CID 216938

2,2-dichloro-1-(4-nitrophenyl)ethenyl diethyl phosphate

Structural Information

Molecular Formula
C12H14Cl2NO6P
SMILES
CCOP(=O)(OCC)OC(=C(Cl)Cl)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H14Cl2NO6P/c1-3-19-22(18,20-4-2)21-11(12(13)14)9-5-7-10(8-6-9)15(16)17/h5-8H,3-4H2,1-2H3
InChIKey
HJQAGMUEAUJYCS-UHFFFAOYSA-N
Compound name
[2,2-dichloro-1-(4-nitrophenyl)ethenyl] diethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.9936 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.00088 173.6
[M+Na]+ 391.98282 179.7
[M-H]- 367.98632 175.8
[M+NH4]+ 387.02742 187.0
[M+K]+ 407.95676 172.9
[M+H-H2O]+ 351.99086 172.0
[M+HCOO]- 413.99180 191.9
[M+CH3COO]- 428.00745 204.9
[M+Na-2H]- 389.96827 176.6
[M]+ 368.99305 181.0
[M]- 368.99415 181.0
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.