CID 167496

Desmethylsumioxon

Structural Information

Molecular Formula
C8H10NO6P
SMILES
CC1=C(C=CC(=C1)OP(=O)(O)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H10NO6P/c1-6-5-7(15-16(12,13)14-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,12,13)
InChIKey
PFGNIZHUAOEYKD-UHFFFAOYSA-N
Compound name
methyl (3-methyl-4-nitrophenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.02457 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.031846 147.1
[M+Na]+ 270.013788 154.7
[M-H]- 246.017294 149.3
[M+NH4]+ 265.058393 163.7
[M+K]+ 285.987728 150.5
[M+H-H2O]+ 230.021830 144.1
[M+HCOO]- 292.022771 176.3
[M+CH3COO]- 306.038421 183.5
[M+Na-2H]- 267.999236 154.1
[M]+ 247.02402142 150.2
[M]- 247.02511858 150.2
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

No patent data available for this compound.