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 152.1
[M+Na]+ 249.11106 162.4
[M-H]- 225.11456 154.5
[M+NH4]+ 244.15566 167.0
[M+K]+ 265.08500 157.2
[M+H-H2O]+ 209.11910 136.6
[M+HCOO]- 271.12004 171.2
[M+CH3COO]- 285.13569 204.1
[M+Na-2H]- 247.09651 154.8
[M]+ 226.12129 146.5
[M]- 226.12239 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.