CID 12562

Acetic acid, (2,4-dinitrophenyl)-

Structural Information

Molecular Formula
C8H6N2O6
SMILES
C1=CC=C(C=C1)C(=O)OC([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c11-7(6-4-2-1-3-5-6)16-8(9(12)13)10(14)15/h1-5,8H
InChIKey
GZSYUSWRSRHPNY-UHFFFAOYSA-N
Compound name
dinitromethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

226.02258 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.029856 145.4
[M+Na]+ 249.011798 149.9
[M-H]- 225.015304 148.8
[M+NH4]+ 244.056403 160.5
[M+K]+ 264.985738 142.0
[M+H-H2O]+ 209.019840 147.8
[M+HCOO]- 271.020781 170.2
[M+CH3COO]- 285.036431 176.0
[M+Na-2H]- 246.997246 153.4
[M]+ 226.02203142 142.8
[M]- 226.02312858 142.8
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

patents stripe