CID 95185

54711-21-6

Structural Information

Molecular Formula
C6H5N5
SMILES
C(C#N)C1=C(C(=NN1)N)C#N
InChI
InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
InChIKey
GSXISOIYTHIBLC-UHFFFAOYSA-N
Compound name
3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

112
Patents

147.05449 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06177 142.0
[M+Na]+ 170.04371 151.2
[M-H]- 146.04721 141.8
[M+NH4]+ 165.08831 154.1
[M+K]+ 186.01765 149.1
[M+H-H2O]+ 130.05175 125.2
[M+HCOO]- 192.05269 153.3
[M+CH3COO]- 206.06834 209.6
[M+Na-2H]- 168.02916 143.8
[M]+ 147.05394 131.7
[M]- 147.05504 131.7
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