CID 12245933

3-(3-amino-1h-pyrazol-1-yl)propanenitrile

Structural Information

Molecular Formula
C6H8N4
SMILES
C1=CN(N=C1N)CCC#N
InChI
InChI=1S/C6H8N4/c7-3-1-4-10-5-2-6(8)9-10/h2,5H,1,4H2,(H2,8,9)
InChIKey
MHMTZDHAMDKMIJ-UHFFFAOYSA-N
Compound name
3-(3-aminopyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

136.07489 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.08217 125.2
[M+Na]+ 159.06411 134.9
[M-H]- 135.06761 125.1
[M+NH4]+ 154.10871 143.2
[M+K]+ 175.03805 133.2
[M+H-H2O]+ 119.07215 110.8
[M+HCOO]- 181.07309 145.2
[M+CH3COO]- 195.08874 187.2
[M+Na-2H]- 157.04956 130.8
[M]+ 136.07434 119.0
[M]- 136.07544 119.0
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