CID 22346784

330792-70-6

Structural Information

Molecular Formula
C16H12N4O
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C(C(=NN3)N)C#N
InChI
InChI=1S/C16H12N4O/c17-10-14-15(19-20-16(14)18)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,(H3,18,19,20)
InChIKey
HNIMEQCLCNSCGH-UHFFFAOYSA-N
Compound name
3-amino-5-(4-phenoxyphenyl)-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

484
Patents

276.1011 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10838 166.6
[M+Na]+ 299.09032 176.8
[M-H]- 275.09382 170.1
[M+NH4]+ 294.13492 178.3
[M+K]+ 315.06426 169.0
[M+H-H2O]+ 259.09836 150.2
[M+HCOO]- 321.09930 184.6
[M+CH3COO]- 335.11495 175.8
[M+Na-2H]- 297.07577 169.2
[M]+ 276.10055 159.1
[M]- 276.10165 159.1
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