CID 19898

Medinoterb

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O5/c1-6-8(12(15)16)5-7(11(2,3)4)10(14)9(6)13(17)18/h5,14H,1-4H3
InChIKey
LJGZUMNXGLDTFF-UHFFFAOYSA-N
Compound name
6-tert-butyl-3-methyl-2,4-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5080
Patents

254.09027 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.097546 154.0
[M+Na]+ 277.079488 161.4
[M-H]- 253.082994 157.4
[M+NH4]+ 272.124093 169.2
[M+K]+ 293.053428 151.7
[M+H-H2O]+ 237.087530 157.9
[M+HCOO]- 299.088471 176.6
[M+CH3COO]- 313.104121 184.4
[M+Na-2H]- 275.064936 161.9
[M]+ 254.08972142 152.5
[M]- 254.09081858 152.5
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