CID 60136634

1-ethyl-4-iodo-1h-pyrazole-5-carbonitrile

Structural Information

Molecular Formula
C6H6IN3
SMILES
CCN1C(=C(C=N1)I)C#N
InChI
InChI=1S/C6H6IN3/c1-2-10-6(3-8)5(7)4-9-10/h4H,2H2,1H3
InChIKey
IKGJWCSHOYQQCK-UHFFFAOYSA-N
Compound name
1-ethyl-4-iodopyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.96065 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96793 129.2
[M+Na]+ 269.94987 134.1
[M-H]- 245.95337 123.9
[M+NH4]+ 264.99447 143.5
[M+K]+ 285.92381 137.4
[M+H-H2O]+ 229.95791 112.9
[M+HCOO]- 291.95885 144.4
[M+CH3COO]- 305.97450 194.8
[M+Na-2H]- 267.93532 124.0
[M]+ 246.96010 123.2
[M]- 246.96120 123.2
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.