CID 3021111

86427-68-1

Structural Information

Molecular Formula
C17H16N4O2
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=CC=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C17H16N4O2/c1-12-16(19-18-13-7-6-10-15(11-13)23-2)17(22)21(20-12)14-8-4-3-5-9-14/h3-11,16H,1-2H3
InChIKey
JLXUFXYSMWPCQF-UHFFFAOYSA-N
Compound name
4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12732 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13460 170.5
[M+Na]+ 331.11654 179.2
[M-H]- 307.12004 181.1
[M+NH4]+ 326.16114 185.0
[M+K]+ 347.09048 175.5
[M+H-H2O]+ 291.12458 159.7
[M+HCOO]- 353.12552 197.8
[M+CH3COO]- 367.14117 213.8
[M+Na-2H]- 329.10199 174.8
[M]+ 308.12677 173.6
[M]- 308.12787 173.6
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.