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

literature stripe

Patent stripe

patents stripe