CID 135421553

54287-20-6

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=C(C=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-12-16(11-13-7-9-15(20)10-8-13)17(21)19(18-12)14-5-3-2-4-6-14/h2-11,20H,1H3/b16-11-
InChIKey
QBFSAJXVYXGHKA-WJDWOHSUSA-N
Compound name
(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

278.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 164.2
[M+Na]+ 301.09475 173.5
[M-H]- 277.09825 170.8
[M+NH4]+ 296.13935 178.6
[M+K]+ 317.06869 167.3
[M+H-H2O]+ 261.10279 155.2
[M+HCOO]- 323.10373 184.9
[M+CH3COO]- 337.11938 175.9
[M+Na-2H]- 299.08020 166.0
[M]+ 278.10498 163.2
[M]- 278.10608 163.2
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