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]+ 227.129116 152.1
[M+Na]+ 249.111058 162.4
[M-H]- 225.114564 154.5
[M+NH4]+ 244.155663 167.0
[M+K]+ 265.084998 157.2
[M+H-H2O]+ 209.119100 136.6
[M+HCOO]- 271.120041 171.2
[M+CH3COO]- 285.135691 204.1
[M+Na-2H]- 247.096506 154.8
[M]+ 226.12129142 146.5
[M]- 226.12238858 146.5
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.