CID 15510727

2-iodopropanenitrile

Structural Information

Molecular Formula
C3H4IN
SMILES
CC(C#N)I
InChI
InChI=1S/C3H4IN/c1-3(4)2-5/h3H,1H3
InChIKey
MEKNBSXCEMCLHJ-UHFFFAOYSA-N
Compound name
2-iodopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

102
Patents

180.93884 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.946116 120.2
[M+Na]+ 203.928058 123.6
[M-H]- 179.931564 115.6
[M+NH4]+ 198.972663 137.6
[M+K]+ 219.901998 128.9
[M+H-H2O]+ 163.936100 107.0
[M+HCOO]- 225.937041 135.9
[M+CH3COO]- 239.952691 185.6
[M+Na-2H]- 201.913506 116.1
[M]+ 180.93829142 113.2
[M]- 180.93938858 113.2
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