CID 66441432

3-(4-amino-5-propyl-1h-pyrazol-1-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C13H14N4
SMILES
CCCC1=C(C=NN1C2=CC=CC(=C2)C#N)N
InChI
InChI=1S/C13H14N4/c1-2-4-13-12(15)9-16-17(13)11-6-3-5-10(7-11)8-14/h3,5-7,9H,2,4,15H2,1H3
InChIKey
HTOUSYRTQFAEJE-UHFFFAOYSA-N
Compound name
3-(4-amino-5-propylpyrazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12184 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12912 153.8
[M+Na]+ 249.11106 166.0
[M+NH4]+ 244.15566 158.0
[M+K]+ 265.08500 157.7
[M-H]- 225.11456 149.6
[M+Na-2H]- 247.09651 158.3
[M]+ 226.12129 153.5
[M]- 226.12239 153.5
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.