CID 6451955

Einecs 256-102-2

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]+ 336.170676 180.8
[M+Na]+ 358.152618 186.8
[M-H]- 334.156124 186.6
[M+NH4]+ 353.197223 191.3
[M+K]+ 374.126558 182.5
[M+H-H2O]+ 318.160660 170.2
[M+HCOO]- 380.161601 198.2
[M+CH3COO]- 394.177251 209.5
[M+Na-2H]- 356.138066 183.4
[M]+ 335.16285142 182.2
[M]- 335.16394858 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

literature stripe

Patent stripe

patents stripe