CID 41195

Carboxysumioxon

Structural Information

Molecular Formula
C9H10NO8P
SMILES
COP(=O)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H10NO8P/c1-16-19(15,17-2)18-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)
InChIKey
IWXBJJJCQFKPRI-UHFFFAOYSA-N
Compound name
5-dimethoxyphosphoryloxy-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0144 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.02168 154.0
[M+Na]+ 314.00362 160.6
[M-H]- 290.00712 156.0
[M+NH4]+ 309.04822 168.3
[M+K]+ 329.97756 157.4
[M+H-H2O]+ 274.01166 150.4
[M+HCOO]- 336.01260 182.3
[M+CH3COO]- 350.02825 190.7
[M+Na-2H]- 311.98907 160.3
[M]+ 291.01385 158.7
[M]- 291.01495 158.7
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.