CID 95978

Pentyl 3-methylbutanoate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCOC(=O)CC(C)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
InChIKey
QURFFFCYNQXLCU-UHFFFAOYSA-N
Compound name
pentyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

399
Patents

172.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 141.7
[M+Na]+ 195.13555 151.0
[M+NH4]+ 190.18015 148.8
[M+K]+ 211.10949 145.6
[M-H]- 171.13905 140.6
[M+Na-2H]- 193.12100 144.1
[M]+ 172.14578 142.4
[M]- 172.14688 142.4
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