CID 1551245

Neral nitrile

Structural Information

Molecular Formula
C10H15N
SMILES
CC(=CCC/C(=C\C#N)/C)C
InChI
InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7-
InChIKey
HLCSDJLATUNSSI-YFHOEESVSA-N
Compound name
(2Z)-3,7-dimethylocta-2,6-dienenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

8121
Patents

149.12045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.12773 135.9
[M+Na]+ 172.10967 143.9
[M-H]- 148.11317 136.6
[M+NH4]+ 167.15427 155.4
[M+K]+ 188.08361 142.0
[M+H-H2O]+ 132.11771 124.8
[M+HCOO]- 194.11865 153.8
[M+CH3COO]- 208.13430 191.6
[M+Na-2H]- 170.09512 138.7
[M]+ 149.11990 131.0
[M]- 149.12100 131.0
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