CID 69554832

3-iodo-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C4H2IN3
SMILES
C1=NNC(=C1C#N)I
InChI
InChI=1S/C4H2IN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8)
InChIKey
JEISIEQLHQZCOF-UHFFFAOYSA-N
Compound name
5-iodo-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

218.92934 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.93662 124.2
[M+Na]+ 241.91856 128.7
[M-H]- 217.92206 117.7
[M+NH4]+ 236.96316 138.6
[M+K]+ 257.89250 131.6
[M+H-H2O]+ 201.92660 108.2
[M+HCOO]- 263.92754 138.6
[M+CH3COO]- 277.94319 186.5
[M+Na-2H]- 239.90401 119.9
[M]+ 218.92879 115.7
[M]- 218.92989 115.7
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

patents stripe