CID 73671

Paclobutrazol

Structural Information

Molecular Formula
C15H20ClN3O
SMILES
CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
InChI
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1
InChIKey
RMOGWMIKYWRTKW-UONOGXRCSA-N
Compound name
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

344
References

77171
Patents

293.1295 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13678 169.0
[M+Na]+ 316.11872 176.1
[M-H]- 292.12222 170.3
[M+NH4]+ 311.16332 182.2
[M+K]+ 332.09266 171.1
[M+H-H2O]+ 276.12676 160.4
[M+HCOO]- 338.12770 180.2
[M+CH3COO]- 352.14335 198.7
[M+Na-2H]- 314.10417 170.7
[M]+ 293.12895 170.8
[M]- 293.13005 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.