CID 3068862

5-nitro-1-methyl-imidazolyl-6-tert-butyl-5-hydroxy-2-methoxy-phenyl-carbinol

Structural Information

Molecular Formula
C16H21N3O5
SMILES
CC(C)(C)C1=C(C=CC(=C1C(C2=NC=C(N2C)[N+](=O)[O-])O)OC)O
InChI
InChI=1S/C16H21N3O5/c1-16(2,3)13-9(20)6-7-10(24-5)12(13)14(21)15-17-8-11(18(15)4)19(22)23/h6-8,14,20-21H,1-5H3
InChIKey
ACPNSCZYTIZEKI-UHFFFAOYSA-N
Compound name
2-tert-butyl-3-[hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.14813 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15541 175.6
[M+Na]+ 358.13735 186.6
[M+NH4]+ 353.18195 179.9
[M+K]+ 374.11129 188.4
[M-H]- 334.14085 176.5
[M+Na-2H]- 356.12280 178.9
[M]+ 335.14758 177.1
[M]- 335.14868 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe