CID 3015816

3-methylpentyl acetate

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC(C)CCOC(=O)C
InChI
InChI=1S/C8H16O2/c1-4-7(2)5-6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKey
NFYJZIICTJCGOR-UHFFFAOYSA-N
Compound name
3-methylpentyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

144.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.2
[M+Na]+ 167.10426 139.6
[M-H]- 143.10776 133.5
[M+NH4]+ 162.14886 155.0
[M+K]+ 183.07820 140.2
[M+H-H2O]+ 127.11230 128.6
[M+HCOO]- 189.11324 155.2
[M+CH3COO]- 203.12889 177.3
[M+Na-2H]- 165.08971 136.9
[M]+ 144.11449 136.2
[M]- 144.11559 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe