CID 107101

3-ethoxy-4-methylpentanal

Structural Information

Molecular Formula
C8H16O2
SMILES
CCOC(CC=O)C(C)C
InChI
InChI=1S/C8H16O2/c1-4-10-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3
InChIKey
BJRVNLMGJUBQLM-UHFFFAOYSA-N
Compound name
3-ethoxy-4-methylpentanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

144.11504 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 133.1
[M+Na]+ 167.104258 139.4
[M-H]- 143.107764 133.2
[M+NH4]+ 162.148863 154.7
[M+K]+ 183.078198 139.9
[M+H-H2O]+ 127.112300 128.4
[M+HCOO]- 189.113241 155.0
[M+CH3COO]- 203.128891 178.0
[M+Na-2H]- 165.089706 136.7
[M]+ 144.11449142 136.1
[M]- 144.11558858 136.1
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

No patent data available for this compound.