CID 101597204

4-amino-5-tert-butyl-1-methyl-3-hydroxymethyl-2,6-dinitrobenzene

Structural Information

Molecular Formula
C12H17N3O5
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)N)CO)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O5/c1-6-10(14(17)18)7(5-16)9(13)8(12(2,3)4)11(6)15(19)20/h16H,5,13H2,1-4H3
InChIKey
GFLYHFUGOKGWKA-UHFFFAOYSA-N
Compound name
(2-amino-3-tert-butyl-5-methyl-4,6-dinitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.11682 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12410 171.4
[M+Na]+ 306.10604 177.1
[M+NH4]+ 301.15064 179.9
[M+K]+ 322.07998 185.7
[M-H]- 282.10954 167.2
[M+Na-2H]- 304.09149 169.1
[M]+ 283.11627 173.0
[M]- 283.11737 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.