CID 12348

Amyl acetate

Structural Information

Molecular Formula
C7H14O2
SMILES
CCCCCOC(=O)C
InChI
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChIKey
PGMYKACGEOXYJE-UHFFFAOYSA-N
Compound name
pentyl acetate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

231
References

101743
Patents

130.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 128.3
[M+Na]+ 153.08860 135.3
[M-H]- 129.09210 128.6
[M+NH4]+ 148.13320 150.7
[M+K]+ 169.06254 135.7
[M+H-H2O]+ 113.09664 123.9
[M+HCOO]- 175.09758 151.6
[M+CH3COO]- 189.11323 173.5
[M+Na-2H]- 151.07405 133.8
[M]+ 130.09883 131.5
[M]- 130.09993 131.5
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