CID 57303432

Schembl9223013

Structural Information

Molecular Formula
C16H20ClN3O2
SMILES
CC(C)(C)C(CC(=O)C1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
InChI
InChI=1S/C16H20ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)8-14(21)12-4-6-13(17)7-5-12/h4-7,10-11,22H,8-9H2,1-3H3
InChIKey
SUTYMIGAHUZOEY-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

321.1244 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13168 176.5
[M+Na]+ 344.11362 183.9
[M-H]- 320.11712 178.0
[M+NH4]+ 339.15822 188.6
[M+K]+ 360.08756 178.8
[M+H-H2O]+ 304.12166 168.2
[M+HCOO]- 366.12260 187.1
[M+CH3COO]- 380.13825 202.5
[M+Na-2H]- 342.09907 179.9
[M]+ 321.12385 179.3
[M]- 321.12495 179.3
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.