CID 103874

2,6-dimethyl-5-heptenenitrile

Structural Information

Molecular Formula
C9H15N
SMILES
CC(CCC=C(C)C)C#N
InChI
InChI=1S/C9H15N/c1-8(2)5-4-6-9(3)7-10/h5,9H,4,6H2,1-3H3
InChIKey
BMVIJPTWXRECLB-UHFFFAOYSA-N
Compound name
2,6-dimethylhept-5-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

137.12045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.12773 131.9
[M+Na]+ 160.10967 139.9
[M-H]- 136.11317 132.7
[M+NH4]+ 155.15427 151.8
[M+K]+ 176.08361 138.8
[M+H-H2O]+ 120.11771 120.9
[M+HCOO]- 182.11865 149.9
[M+CH3COO]- 196.13430 190.3
[M+Na-2H]- 158.09512 135.3
[M]+ 137.11990 127.4
[M]- 137.12100 127.4
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