CID 76248

4-ethyl-4-formylhexanenitrile

Structural Information

Molecular Formula
C9H15NO
SMILES
CCC(CC)(CCC#N)C=O
InChI
InChI=1S/C9H15NO/c1-3-9(4-2,8-11)6-5-7-10/h8H,3-6H2,1-2H3
InChIKey
AMUXIQHQXOKMTN-UHFFFAOYSA-N
Compound name
4-ethyl-4-formylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

153.11537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 135.2
[M+Na]+ 176.10459 144.9
[M+NH4]+ 171.14919 139.3
[M+K]+ 192.07853 136.3
[M-H]- 152.10809 127.3
[M+Na-2H]- 174.09004 136.6
[M]+ 153.11482 133.4
[M]- 153.11592 133.4
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