CID 81585

5-amino-4-cyano-3-cyanomethyl-1-phenylpyrazole

Structural Information

Molecular Formula
C12H9N5
SMILES
C1=CC=C(C=C1)N2C(=C(C(=N2)CC#N)C#N)N
InChI
InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2
InChIKey
GUHSDYKJSKLWJF-UHFFFAOYSA-N
Compound name
5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

59
Patents

223.0858 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09308 159.9
[M+Na]+ 246.07502 169.8
[M-H]- 222.07852 161.6
[M+NH4]+ 241.11962 170.2
[M+K]+ 262.04896 164.8
[M+H-H2O]+ 206.08306 141.9
[M+HCOO]- 268.08400 171.6
[M+CH3COO]- 282.09965 166.4
[M+Na-2H]- 244.06047 160.4
[M]+ 223.08525 150.6
[M]- 223.08635 150.6
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.