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]+ 284.124096 161.3
[M+Na]+ 306.106038 167.9
[M-H]- 282.109544 164.1
[M+NH4]+ 301.150643 191.2
[M+K]+ 322.079978 157.7
[M+H-H2O]+ 266.114080 164.6
[M+HCOO]- 328.115021 208.2
[M+CH3COO]- 342.130671 192.4
[M+Na-2H]- 304.091486 167.7
[M]+ 283.11627142 158.5
[M]- 283.11736858 158.5
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

No patent data available for this compound.