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
2
Annotation Hits

0
References

109
Patents

153.11537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.122646 134.7
[M+Na]+ 176.104588 143.3
[M-H]- 152.108094 135.6
[M+NH4]+ 171.149193 154.1
[M+K]+ 192.078528 142.4
[M+H-H2O]+ 136.112630 124.0
[M+HCOO]- 198.113571 153.3
[M+CH3COO]- 212.129221 191.4
[M+Na-2H]- 174.090036 140.8
[M]+ 153.11482142 132.3
[M]- 153.11591858 132.3
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