CID 170365

Abunidazole

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CC(C)(C)C1=CC(=C(C=C1)O)C(C2=NC=C(N2C)[N+](=O)[O-])O
InChI
InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
InChIKey
DBOZSKOENGSGEJ-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-[hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

305.13754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.144816 169.3
[M+Na]+ 328.126758 176.2
[M-H]- 304.130264 172.1
[M+NH4]+ 323.171363 181.6
[M+K]+ 344.100698 168.9
[M+H-H2O]+ 288.134800 166.7
[M+HCOO]- 350.135741 187.4
[M+CH3COO]- 364.151391 195.5
[M+Na-2H]- 326.112206 173.2
[M]+ 305.13699142 168.5
[M]- 305.13808858 168.5
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