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 167.8
[M+Na]+ 312.13186 173.4
[M-H]- 288.13536 168.2
[M+NH4]+ 307.17646 179.3
[M+K]+ 328.10580 170.7
[M+H-H2O]+ 272.13990 159.5
[M+HCOO]- 334.14084 181.9
[M+CH3COO]- 348.15649 196.9
[M+Na-2H]- 310.11731 168.8
[M]+ 289.14209 167.4
[M]- 289.14319 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.