CID 12925561

1-(4-chloro-phenyl)-4,4-dimethyl-2-[1,2,4]triazol-1-yl-pentan-3-one

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC(C)(C)C(=O)C(CC1=CC=C(C=C1)Cl)N2C=NC=N2
InChI
InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKey
SPYIJNRBRKUDJS-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

76
Patents

291.11383 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12111 167.9
[M+Na]+ 314.10305 175.7
[M-H]- 290.10655 170.6
[M+NH4]+ 309.14765 181.8
[M+K]+ 330.07699 171.0
[M+H-H2O]+ 274.11109 159.0
[M+HCOO]- 336.11203 180.8
[M+CH3COO]- 350.12768 200.4
[M+Na-2H]- 312.08850 170.0
[M]+ 291.11328 170.8
[M]- 291.11438 170.8
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.