CID 3007590

107659-11-0

Structural Information

Molecular Formula
C15H18ClN3O2
SMILES
CCCCC(CN1C=NC=N1)(C(=O)C2=CC=CC=C2Cl)O
InChI
InChI=1S/C15H18ClN3O2/c1-2-3-8-15(21,9-19-11-17-10-18-19)14(20)12-6-4-5-7-13(12)16/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKey
PIYVIDGYKUICCT-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2-hydroxy-2-(1,2,4-triazol-1-ylmethyl)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.10876 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11604 171.4
[M+Na]+ 330.09798 178.7
[M-H]- 306.10148 172.5
[M+NH4]+ 325.14258 183.8
[M+K]+ 346.07192 173.3
[M+H-H2O]+ 290.10602 162.4
[M+HCOO]- 352.10696 183.9
[M+CH3COO]- 366.12261 199.7
[M+Na-2H]- 328.08343 174.2
[M]+ 307.10821 174.4
[M]- 307.10931 174.4
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.