CID 3007546

107658-60-6

Structural Information

Molecular Formula
C19H19N3O2
SMILES
CC1=CC=C(C=C1)C(=O)C(CN2C=NC=N2)(C3=CC=C(C=C3)C)O
InChI
InChI=1S/C19H19N3O2/c1-14-3-7-16(8-4-14)18(23)19(24,11-22-13-20-12-21-22)17-9-5-15(2)6-10-17/h3-10,12-13,24H,11H2,1-2H3
InChIKey
RXOZTHGZRQYJTA-UHFFFAOYSA-N
Compound name
2-hydroxy-1,2-bis(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.14774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.155016 177.1
[M+Na]+ 344.136958 184.2
[M-H]- 320.140464 181.9
[M+NH4]+ 339.181563 187.7
[M+K]+ 360.110898 178.8
[M+H-H2O]+ 304.145000 167.0
[M+HCOO]- 366.145941 194.2
[M+CH3COO]- 380.161591 205.1
[M+Na-2H]- 342.122406 180.0
[M]+ 321.14719142 177.4
[M]- 321.14828858 177.4
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.