CID 3573562

2,2-dimethylhexanenitrile

Structural Information

Molecular Formula
C8H15N
SMILES
CCCCC(C)(C)C#N
InChI
InChI=1S/C8H15N/c1-4-5-6-8(2,3)7-9/h4-6H2,1-3H3
InChIKey
LXVMQKREAPQFPN-UHFFFAOYSA-N
Compound name
2,2-dimethylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

125.12045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.12773 128.7
[M+Na]+ 148.10967 139.0
[M+NH4]+ 143.15427 133.8
[M+K]+ 164.08361 130.3
[M-H]- 124.11317 121.6
[M+Na-2H]- 146.09512 131.0
[M]+ 125.11990 127.3
[M]- 125.12100 127.3
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