CID 86812333

3-[4-formyl-3-(pyridin-4-yl)-1h-pyrazol-1-yl]propanenitrile

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1=CN=CC=C1C2=NN(C=C2C=O)CCC#N
InChI
InChI=1S/C12H10N4O/c13-4-1-7-16-8-11(9-17)12(15-16)10-2-5-14-6-3-10/h2-3,5-6,8-9H,1,7H2
InChIKey
NGCJEZJEZUTABN-UHFFFAOYSA-N
Compound name
3-(4-formyl-3-pyridin-4-ylpyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08546 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 147.3
[M+Na]+ 249.07468 157.9
[M-H]- 225.07818 148.4
[M+NH4]+ 244.11928 160.8
[M+K]+ 265.04862 153.1
[M+H-H2O]+ 209.08272 130.8
[M+HCOO]- 271.08366 165.4
[M+CH3COO]- 285.09931 200.2
[M+Na-2H]- 247.06013 151.7
[M]+ 226.08491 143.5
[M]- 226.08601 143.5
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

No patent data available for this compound.