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]+ 292.121106 167.9
[M+Na]+ 314.103048 175.7
[M-H]- 290.106554 170.6
[M+NH4]+ 309.147653 181.8
[M+K]+ 330.076988 171.0
[M+H-H2O]+ 274.111090 159.0
[M+HCOO]- 336.112031 180.8
[M+CH3COO]- 350.127681 200.4
[M+Na-2H]- 312.088496 170.0
[M]+ 291.11328142 170.8
[M]- 291.11437858 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

literature stripe

Patent stripe

patents stripe