CID 31272

Butyl acetate

Structural Information

Molecular Formula
C6H12O2
SMILES
CCCCOC(=O)C
InChI
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey
DKPFZGUDAPQIHT-UHFFFAOYSA-N
Compound name
butyl acetate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

314
References

162700
Patents

116.08373 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 123.8
[M+Na]+ 139.07295 134.2
[M+NH4]+ 134.11755 131.7
[M+K]+ 155.04689 129.0
[M-H]- 115.07645 123.0
[M+Na-2H]- 137.05840 127.6
[M]+ 116.08318 124.8
[M]- 116.08428 124.8
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