CID 11745245

3-iodopropanenitrile

Structural Information

Molecular Formula
C3H4IN
SMILES
C(CI)C#N
InChI
InChI=1S/C3H4IN/c4-2-1-3-5/h1-2H2
InChIKey
YYZBPKCINJVSGH-UHFFFAOYSA-N
Compound name
3-iodopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

180.93884 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.946116 119.3
[M+Na]+ 203.928058 122.9
[M-H]- 179.931564 114.6
[M+NH4]+ 198.972663 136.8
[M+K]+ 219.901998 127.8
[M+H-H2O]+ 163.936100 106.1
[M+HCOO]- 225.937041 135.9
[M+CH3COO]- 239.952691 184.9
[M+Na-2H]- 201.913506 116.3
[M]+ 180.93829142 112.9
[M]- 180.93938858 112.9
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