CID 101596489

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

Structural Information

Molecular Formula
C12H17N3O5
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])CO)N
InChI
InChI=1S/C12H17N3O5/c1-6-9(13)7(5-16)11(15(19)20)8(12(2,3)4)10(6)14(17)18/h16H,5,13H2,1-4H3
InChIKey
YGJLODQABLGFPJ-UHFFFAOYSA-N
Compound name
(2-amino-5-tert-butyl-3-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 161.3
[M+Na]+ 306.10604 167.9
[M-H]- 282.10954 164.1
[M+NH4]+ 301.15064 191.2
[M+K]+ 322.07998 157.7
[M+H-H2O]+ 266.11408 164.6
[M+HCOO]- 328.11502 208.2
[M+CH3COO]- 342.13067 192.4
[M+Na-2H]- 304.09149 167.7
[M]+ 283.11627 158.5
[M]- 283.11737 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.