CID 264220

6-chloro-2,2-dimethylhexanenitrile

Structural Information

Molecular Formula
C8H14ClN
SMILES
CC(C)(CCCCCl)C#N
InChI
InChI=1S/C8H14ClN/c1-8(2,7-10)5-3-4-6-9/h3-6H2,1-2H3
InChIKey
AZTKIEYLAXVQDQ-UHFFFAOYSA-N
Compound name
6-chloro-2,2-dimethylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

159.08148 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.08876 134.8
[M+Na]+ 182.07070 144.5
[M-H]- 158.07420 135.8
[M+NH4]+ 177.11530 154.9
[M+K]+ 198.04464 141.7
[M+H-H2O]+ 142.07874 125.1
[M+HCOO]- 204.07968 149.3
[M+CH3COO]- 218.09533 191.3
[M+Na-2H]- 180.05615 140.9
[M]+ 159.08093 133.0
[M]- 159.08203 133.0
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