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

62
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

literature stripe

Patent stripe

patents stripe