CID 936920

4-(5-methyl-4-phenyl-1h-pyrazol-3-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C16H14N2O2
SMILES
CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O2/c1-10-15(11-5-3-2-4-6-11)16(18-17-10)13-8-7-12(19)9-14(13)20/h2-9,19-20H,1H3,(H,17,18)
InChIKey
IWLRJFQHIOQVEP-UHFFFAOYSA-N
Compound name
4-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

266.10553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11281 160.5
[M+Na]+ 289.09475 169.7
[M-H]- 265.09825 164.9
[M+NH4]+ 284.13935 174.2
[M+K]+ 305.06869 163.1
[M+H-H2O]+ 249.10279 152.2
[M+HCOO]- 311.10373 179.6
[M+CH3COO]- 325.11938 171.7
[M+Na-2H]- 287.08020 163.0
[M]+ 266.10498 158.5
[M]- 266.10608 158.5
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

patents stripe