CID 171796

3-hydroxymethylfenitrooxon

Structural Information

Molecular Formula
C9H12NO7P
SMILES
COP(=O)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])CO
InChI
InChI=1S/C9H12NO7P/c1-15-18(14,16-2)17-8-3-4-9(10(12)13)7(5-8)6-11/h3-5,11H,6H2,1-2H3
InChIKey
QLDUEURVTDFMLW-UHFFFAOYSA-N
Compound name
[3-(hydroxymethyl)-4-nitrophenyl] dimethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.03513 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.042406 154.3
[M+Na]+ 300.024348 161.2
[M-H]- 276.027854 156.3
[M+NH4]+ 295.068953 169.5
[M+K]+ 315.998288 157.3
[M+H-H2O]+ 260.032390 150.7
[M+HCOO]- 322.033331 183.3
[M+CH3COO]- 336.048981 188.8
[M+Na-2H]- 298.009796 161.2
[M]+ 277.03458142 159.0
[M]- 277.03567858 159.0
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.