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

342
References

76348
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

literature stripe

Patent stripe

patents stripe