CID 7770

Propyl butyrate

Structural Information

Molecular Formula
C7H14O2
SMILES
CCCC(=O)OCCC
InChI
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChIKey
HUAZGNHGCJGYNP-UHFFFAOYSA-N
Compound name
propyl butanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

11460
Patents

130.09938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 128.2
[M+Na]+ 153.08860 138.4
[M+NH4]+ 148.13320 136.0
[M+K]+ 169.06254 133.0
[M-H]- 129.09210 127.4
[M+Na-2H]- 151.07405 131.8
[M]+ 130.09883 129.2
[M]- 130.09993 129.2
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