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]+ 198.08733 142.7
[M+Na]+ 220.06927 150.3
[M-H]- 196.07277 141.2
[M+NH4]+ 215.11387 158.8
[M+K]+ 236.04321 149.5
[M+H-H2O]+ 180.07731 135.6
[M+HCOO]- 242.07825 160.3
[M+CH3COO]- 256.09390 179.7
[M+Na-2H]- 218.05472 146.9
[M]+ 197.07950 143.6
[M]- 197.08060 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.