CID 16738

Fenitrooxone

Structural Information

Molecular Formula
C9H12NO6P
SMILES
CC1=C(C=CC(=C1)OP(=O)(OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3
InChIKey
MJNAIAPNXYJWCT-UHFFFAOYSA-N
Compound name
dimethyl (3-methyl-4-nitrophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

15
References

41
Patents

261.04022 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.047496 151.7
[M+Na]+ 284.029438 159.4
[M-H]- 260.032944 155.2
[M+NH4]+ 279.074043 168.5
[M+K]+ 300.003378 155.8
[M+H-H2O]+ 244.037480 148.2
[M+HCOO]- 306.038421 182.0
[M+CH3COO]- 320.054071 189.3
[M+Na-2H]- 282.014886 158.7
[M]+ 261.03967142 157.0
[M]- 261.04076858 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe