CID 3155209

3-(4-formyl-3-phenyl-1h-pyrazol-1-yl)propanenitrile

Structural Information

Molecular Formula
C13H11N3O
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=O)CCC#N
InChI
InChI=1S/C13H11N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2
InChIKey
AFTHLJYQIOKCFD-UHFFFAOYSA-N
Compound name
3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

225.09021 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09749 152.2
[M+Na]+ 248.07943 165.1
[M+NH4]+ 243.12403 156.3
[M+K]+ 264.05337 156.4
[M-H]- 224.08293 147.2
[M+Na-2H]- 246.06488 157.1
[M]+ 225.08966 151.7
[M]- 225.09076 151.7
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