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 176.5
[M+Na]+ 358.13735 183.6
[M-H]- 334.14085 179.6
[M+NH4]+ 353.18195 187.8
[M+K]+ 374.11129 176.8
[M+H-H2O]+ 318.14539 173.9
[M+HCOO]- 380.14633 194.4
[M+CH3COO]- 394.16198 202.0
[M+Na-2H]- 356.12280 179.7
[M]+ 335.14758 177.8
[M]- 335.14868 177.8
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