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]+ 278.04241 154.3
[M+Na]+ 300.02435 161.2
[M-H]- 276.02785 156.3
[M+NH4]+ 295.06895 169.5
[M+K]+ 315.99829 157.3
[M+H-H2O]+ 260.03239 150.7
[M+HCOO]- 322.03333 183.3
[M+CH3COO]- 336.04898 188.8
[M+Na-2H]- 298.00980 161.2
[M]+ 277.03458 159.0
[M]- 277.03568 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.