CID 3007592

107659-15-4

Structural Information

Molecular Formula
C15H18ClN3O2
SMILES
CC(C)CC(CN1C=NC=N1)(C(=O)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C15H18ClN3O2/c1-11(2)7-15(21,8-19-10-17-9-18-19)14(20)12-3-5-13(16)6-4-12/h3-6,9-11,21H,7-8H2,1-2H3
InChIKey
FRXBVNKBAHHVGG-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-hydroxy-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.10876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11604 170.6
[M+Na]+ 330.09798 177.7
[M-H]- 306.10148 171.9
[M+NH4]+ 325.14258 183.0
[M+K]+ 346.07192 172.8
[M+H-H2O]+ 290.10602 162.0
[M+HCOO]- 352.10696 182.2
[M+CH3COO]- 366.12261 200.5
[M+Na-2H]- 328.08343 172.5
[M]+ 307.10821 173.1
[M]- 307.10931 173.1
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.