CID 7023134

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

Structural Information

Molecular Formula
C6H7N3
SMILES
C1=CN(N=C1)CCC#N
InChI
InChI=1S/C6H7N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,5H2
InChIKey
SJXLTSDYZRWRQH-UHFFFAOYSA-N
Compound name
3-pyrazol-1-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

121.063995 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.07127 120.3
[M+Na]+ 144.05321 130.3
[M-H]- 120.05672 120.4
[M+NH4]+ 139.09782 139.2
[M+K]+ 160.02715 128.6
[M+H-H2O]+ 104.06126 106.1
[M+HCOO]- 166.06220 140.0
[M+CH3COO]- 180.07785 182.6
[M+Na-2H]- 142.03866 127.3
[M]+ 121.06345 115.5
[M]- 121.06454 115.5
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