CID 3007423

108664-52-4

Structural Information

Molecular Formula
C12H13N3O3
SMILES
COC1=CC=C(C=C1)C(=O)C(CO)N2C=NC=N2
InChI
InChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)12(17)11(6-16)15-8-13-7-14-15/h2-5,7-8,11,16H,6H2,1H3
InChIKey
UKQAHWODPCDXML-UHFFFAOYSA-N
Compound name
3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.09569 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 153.8
[M+Na]+ 270.08491 161.1
[M-H]- 246.08841 155.5
[M+NH4]+ 265.12951 167.6
[M+K]+ 286.05885 158.6
[M+H-H2O]+ 230.09295 144.7
[M+HCOO]- 292.09389 173.0
[M+CH3COO]- 306.10954 189.7
[M+Na-2H]- 268.07036 156.9
[M]+ 247.09514 155.3
[M]- 247.09624 155.3
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.