CID 215691

36072-81-8

Structural Information

Molecular Formula
C9H9F3NO6P
SMILES
COP(=O)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H9F3NO6P/c1-17-20(16,18-2)19-6-3-4-8(13(14)15)7(5-6)9(10,11)12/h3-5H,1-2H3
InChIKey
HUMXFMMGSXSIRS-UHFFFAOYSA-N
Compound name
dimethyl [4-nitro-3-(trifluoromethyl)phenyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.01196 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.01924 158.9
[M+Na]+ 338.00118 167.1
[M-H]- 314.00468 158.6
[M+NH4]+ 333.04578 173.4
[M+K]+ 353.97512 162.8
[M+H-H2O]+ 298.00922 153.2
[M+HCOO]- 360.01016 184.5
[M+CH3COO]- 374.02581 197.2
[M+Na-2H]- 335.98663 166.0
[M]+ 315.01141 160.0
[M]- 315.01251 160.0
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

patents stripe