CID 6451955

1-([1,1'-biphenyl]-4-yloxy)-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)butan-2-one

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H21N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3
InChIKey
UKZCPXGKCGMLBY-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

335.1634 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 180.8
[M+Na]+ 358.15262 186.8
[M-H]- 334.15612 186.6
[M+NH4]+ 353.19722 191.3
[M+K]+ 374.12656 182.5
[M+H-H2O]+ 318.16066 170.2
[M+HCOO]- 380.16160 198.2
[M+CH3COO]- 394.17725 209.5
[M+Na-2H]- 356.13807 183.4
[M]+ 335.16285 182.2
[M]- 335.16395 182.2
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.