CID 155884397

Bitertanol tp

Structural Information

Molecular Formula
C15H19N3O3
SMILES
CC(C)(C)C(C(C1=CC=C(C=C1)C(=O)O)N2C=NC=N2)O
InChI
InChI=1S/C15H19N3O3/c1-15(2,3)13(19)12(18-9-16-8-17-18)10-4-6-11(7-5-10)14(20)21/h4-9,12-13,19H,1-3H3,(H,20,21)
InChIKey
HDKAJMMYCGHYHR-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

289.14264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.149916 167.8
[M+Na]+ 312.131858 173.4
[M-H]- 288.135364 168.2
[M+NH4]+ 307.176463 179.3
[M+K]+ 328.105798 170.7
[M+H-H2O]+ 272.139900 159.5
[M+HCOO]- 334.140841 181.9
[M+CH3COO]- 348.156491 196.9
[M+Na-2H]- 310.117306 168.8
[M]+ 289.14209142 167.4
[M]- 289.14318858 167.4
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.