CID 2054802

3-(5-hydroxy-3-phenyl-1h-pyrazol-1-yl)propanenitrile

Structural Information

Molecular Formula
C12H11N3O
SMILES
C1=CC=C(C=C1)C2=CC(=O)N(N2)CCC#N
InChI
InChI=1S/C12H11N3O/c13-7-4-8-15-12(16)9-11(14-15)10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,8H2
InChIKey
FKYHLCXDSXDXRL-UHFFFAOYSA-N
Compound name
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

213.09021 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.097486 147.3
[M+Na]+ 236.079428 158.0
[M-H]- 212.082934 148.8
[M+NH4]+ 231.124033 162.2
[M+K]+ 252.053368 152.2
[M+H-H2O]+ 196.087470 132.2
[M+HCOO]- 258.088411 165.4
[M+CH3COO]- 272.104061 195.4
[M+Na-2H]- 234.064876 151.2
[M]+ 213.08966142 141.6
[M]- 213.09075858 141.6
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

No patent data available for this compound.