CID 805694

394237-94-6

Structural Information

Molecular Formula
C15H12N2O2
SMILES
C1=CC=C(C=C1)C2=C(NN=C2)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C15H12N2O2/c18-11-6-7-12(14(19)8-11)15-13(9-16-17-15)10-4-2-1-3-5-10/h1-9,18-19H,(H,16,17)
InChIKey
AKEFWJSSHVZSBL-UHFFFAOYSA-N
Compound name
4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

252.08987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.097146 155.6
[M+Na]+ 275.079088 164.3
[M-H]- 251.082594 159.7
[M+NH4]+ 270.123693 169.5
[M+K]+ 291.053028 157.9
[M+H-H2O]+ 235.087130 147.2
[M+HCOO]- 297.088071 175.0
[M+CH3COO]- 311.103721 166.9
[M+Na-2H]- 273.064536 159.4
[M]+ 252.08932142 152.8
[M]- 252.09041858 152.8
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