CID 3007545

107658-59-3

Structural Information

Molecular Formula
C19H19N3O4
SMILES
COC1=CC=C(C=C1)C(=O)C(CN2C=NC=N2)(C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C19H19N3O4/c1-25-16-7-3-14(4-8-16)18(23)19(24,11-22-13-20-12-21-22)15-5-9-17(26-2)10-6-15/h3-10,12-13,24H,11H2,1-2H3
InChIKey
NCSJOQAXEVIINI-UHFFFAOYSA-N
Compound name
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.13754 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14482 182.4
[M+Na]+ 376.12676 188.9
[M-H]- 352.13026 187.3
[M+NH4]+ 371.17136 191.5
[M+K]+ 392.10070 185.0
[M+H-H2O]+ 336.13480 172.0
[M+HCOO]- 398.13574 199.9
[M+CH3COO]- 412.15139 209.3
[M+Na-2H]- 374.11221 185.7
[M]+ 353.13699 185.4
[M]- 353.13809 185.4
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.