CID 3016062

3-methylpentyl propionate

Structural Information

Molecular Formula
C9H18O2
SMILES
CCC(C)CCOC(=O)CC
InChI
InChI=1S/C9H18O2/c1-4-8(3)6-7-11-9(10)5-2/h8H,4-7H2,1-3H3
InChIKey
HKUKJBARMQZAIJ-UHFFFAOYSA-N
Compound name
3-methylpentyl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

158.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 138.0
[M+Na]+ 181.11990 143.9
[M-H]- 157.12340 138.0
[M+NH4]+ 176.16450 159.1
[M+K]+ 197.09384 144.2
[M+H-H2O]+ 141.12794 133.2
[M+HCOO]- 203.12888 159.6
[M+CH3COO]- 217.14453 180.3
[M+Na-2H]- 179.10535 141.0
[M]+ 158.13013 141.3
[M]- 158.13123 141.3
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