CID 177546098

Bitertanol-tp1

Structural Information

Molecular Formula
C8H11N3O3
SMILES
CC(C)(CO)C(=O)C(=O)N1C=NC=N1
InChI
InChI=1S/C8H11N3O3/c1-8(2,3-12)6(13)7(14)11-5-9-4-10-11/h4-5,12H,3H2,1-2H3
InChIKey
PXEHVRBEXITJQB-UHFFFAOYSA-N
Compound name
4-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.087326 142.7
[M+Na]+ 220.069268 150.3
[M-H]- 196.072774 141.2
[M+NH4]+ 215.113873 158.8
[M+K]+ 236.043208 149.5
[M+H-H2O]+ 180.077310 135.6
[M+HCOO]- 242.078251 160.3
[M+CH3COO]- 256.093901 179.7
[M+Na-2H]- 218.054716 146.9
[M]+ 197.07950142 143.6
[M]- 197.08059858 143.6
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.