CID 177546077

Dechlorohydroxy-paclobutrazol

Structural Information

Molecular Formula
C15H23N3O2
SMILES
CC(C)(C)C(C(CC1CCC(=O)C=C1)N2C=NC=N2)O
InChI
InChI=1S/C15H23N3O2/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(19)7-5-11/h4,6,9-11,13-14,20H,5,7-8H2,1-3H3
InChIKey
DMKVSYWGNDPMDH-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.17902 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.18630 168.1
[M+Na]+ 300.16824 172.7
[M-H]- 276.17174 168.9
[M+NH4]+ 295.21284 180.9
[M+K]+ 316.14218 170.0
[M+H-H2O]+ 260.17628 159.5
[M+HCOO]- 322.17722 181.6
[M+CH3COO]- 336.19287 197.0
[M+Na-2H]- 298.15369 168.5
[M]+ 277.17847 165.9
[M]- 277.17957 165.9
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.