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
1
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]+ 306.14482 169.3
[M+Na]+ 328.12676 176.2
[M-H]- 304.13026 172.1
[M+NH4]+ 323.17136 181.6
[M+K]+ 344.10070 168.9
[M+H-H2O]+ 288.13480 166.7
[M+HCOO]- 350.13574 187.4
[M+CH3COO]- 364.15139 195.5
[M+Na-2H]- 326.11221 173.2
[M]+ 305.13699 168.5
[M]- 305.13809 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