CID 305544

Medinoterb acetate

Structural Information

Molecular Formula
C13H16N2O6
SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])OC(=O)C)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3
InChIKey
LWULXYSYLOIDQY-UHFFFAOYSA-N
Compound name
(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

760
Patents

296.10083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.108106 164.7
[M+Na]+ 319.090048 171.5
[M-H]- 295.093554 169.2
[M+NH4]+ 314.134653 184.1
[M+K]+ 335.063988 162.7
[M+H-H2O]+ 279.098090 168.0
[M+HCOO]- 341.099031 196.9
[M+CH3COO]- 355.114681 193.9
[M+Na-2H]- 317.075496 171.3
[M]+ 296.10028142 165.5
[M]- 296.10137858 165.5
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