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]+ 290.14992 166.6
[M+Na]+ 312.13186 175.9
[M+NH4]+ 307.17646 170.9
[M+K]+ 328.10580 175.5
[M-H]- 288.13536 165.2
[M+Na-2H]- 310.11731 170.9
[M]+ 289.14209 167.1
[M]- 289.14319 167.1
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.