CID 81702

7284-60-8

Structural Information

Molecular Formula
C12H18NO5P
SMILES
CC(C)OP(=O)(C(C)C)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H18NO5P/c1-9(2)17-19(16,10(3)4)18-12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3
InChIKey
BABBDMKQVMCZDS-UHFFFAOYSA-N
Compound name
1-nitro-4-[propan-2-yl(propan-2-yloxy)phosphoryl]oxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.09225 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09953 163.3
[M+Na]+ 310.08147 168.5
[M-H]- 286.08497 166.0
[M+NH4]+ 305.12607 178.7
[M+K]+ 326.05541 164.6
[M+H-H2O]+ 270.08951 159.6
[M+HCOO]- 332.09045 190.5
[M+CH3COO]- 346.10610 196.5
[M+Na-2H]- 308.06692 166.7
[M]+ 287.09170 166.7
[M]- 287.09280 166.7
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.