CID 285648

4-iodobutanenitrile

Structural Information

Molecular Formula
C4H6IN
SMILES
C(CC#N)CI
InChI
InChI=1S/C4H6IN/c5-3-1-2-4-6/h1-3H2
InChIKey
CWINCVBWHUGBEB-UHFFFAOYSA-N
Compound name
4-iodobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

194.9545 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.961776 123.5
[M+Na]+ 217.943718 126.8
[M-H]- 193.947224 118.7
[M+NH4]+ 212.988323 140.6
[M+K]+ 233.917658 131.5
[M+H-H2O]+ 177.951760 110.2
[M+HCOO]- 239.952701 139.8
[M+CH3COO]- 253.968351 187.5
[M+Na-2H]- 215.929166 120.1
[M]+ 194.95395142 117.4
[M]- 194.95504858 117.4
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