CID 114858

Butoxyacetaldehyde

Structural Information

Molecular Formula
C6H12O2
SMILES
CCCCOCC=O
InChI
InChI=1S/C6H12O2/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3
InChIKey
RPLPGIHCAYAYKX-UHFFFAOYSA-N
Compound name
2-butoxyacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

466
Patents

116.08373 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.091006 123.0
[M+Na]+ 139.072948 130.5
[M-H]- 115.076454 123.3
[M+NH4]+ 134.117553 145.8
[M+K]+ 155.046888 130.8
[M+H-H2O]+ 99.080990 118.6
[M+HCOO]- 161.081931 147.5
[M+CH3COO]- 175.097581 170.3
[M+Na-2H]- 137.058396 130.3
[M]+ 116.08318142 126.6
[M]- 116.08427858 126.6
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