CID 2113959

1-butyl-3-phenyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C13H16N2O
SMILES
CCCCN1C(=O)C=C(N1)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3
InChIKey
OXWJXKNYBGAZIL-UHFFFAOYSA-N
Compound name
2-butyl-5-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

216.12627 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 148.4
[M+Na]+ 239.11549 157.1
[M-H]- 215.11899 151.4
[M+NH4]+ 234.16009 165.6
[M+K]+ 255.08943 152.4
[M+H-H2O]+ 199.12353 140.4
[M+HCOO]- 261.12447 170.2
[M+CH3COO]- 275.14012 185.2
[M+Na-2H]- 237.10094 152.5
[M]+ 216.12572 148.6
[M]- 216.12682 148.6
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