CID 53375368

5-iodo-2,2-dimethylpentanenitrile

Structural Information

Molecular Formula
C7H12IN
SMILES
CC(C)(CCCI)C#N
InChI
InChI=1S/C7H12IN/c1-7(2,6-9)4-3-5-8/h3-5H2,1-2H3
InChIKey
NWJMCDUSEGNZOU-UHFFFAOYSA-N
Compound name
5-iodo-2,2-dimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

237.00145 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.00873 139.9
[M+Na]+ 259.99067 142.3
[M-H]- 235.99417 134.9
[M+NH4]+ 255.03527 155.6
[M+K]+ 275.96461 146.7
[M+H-H2O]+ 219.99871 126.5
[M+HCOO]- 281.99965 153.9
[M+CH3COO]- 296.01530 195.4
[M+Na-2H]- 257.97612 135.0
[M]+ 237.00090 134.2
[M]- 237.00200 134.2
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