CID 781239

Vrt-532

Structural Information

Molecular Formula
C16H14N2O
SMILES
CC1=CC(=C(C=C1)O)C2=CC(=NN2)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O/c1-11-7-8-16(19)13(9-11)15-10-14(17-18-15)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,17,18)
InChIKey
AQWKVJFRGORALM-UHFFFAOYSA-N
Compound name
4-methyl-2-(3-phenyl-1H-pyrazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

228
Patents

250.11061 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11789 158.6
[M+Na]+ 273.09983 174.2
[M+NH4]+ 268.14443 166.9
[M+K]+ 289.07377 168.1
[M-H]- 249.10333 163.6
[M+Na-2H]- 271.08528 168.8
[M]+ 250.11006 162.3
[M]- 250.11116 162.3
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

patents stripe