CID 17776

Dinoseb acetate

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C
InChI
InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
InChIKey
RDJTWDKSYLLHRW-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2649
Patents

282.08517 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 162.4
[M+Na]+ 305.07439 168.0
[M-H]- 281.07789 166.2
[M+NH4]+ 300.11899 179.1
[M+K]+ 321.04833 159.3
[M+H-H2O]+ 265.08243 164.9
[M+HCOO]- 327.08337 189.3
[M+CH3COO]- 341.09902 191.1
[M+Na-2H]- 303.05984 166.9
[M]+ 282.08462 162.3
[M]- 282.08572 162.3
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.